5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

C127H103N33O12 — CID 160889319

About 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione

5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (PubChem CID 160889319) has the molecular formula C127H103N33O12 and a molecular weight of 2283.44 g/mol. Its IUPAC name is 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

Molecular Properties

• Compound Name: 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• PubChem CID: 160889319
• Molecular Formula: C127H103N33O12
• Molecular Weight: 2283.44 g/mol
• Exact Mass: 2281.85
• IUPAC Name: 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione
• SMILES: O=C1COc2ccc3cc2N1CCCC=CCn1c(=O)c2cnc(Nc4ccc5c(ccn5-c5ccccn5)c4)nc2n1-3.O=C1COc2ccc3cc2N1CCCC=CCn1c(=O)c2cnc(Nc4ccc5c(ccn5-c5cccnc5)c4)nc2n1-3.O=C1COc2ccc3cc2N1CCCC=CCn1c(=O)c2cnc(Nc4ccc5c(ccn5-c5ccncc5)c4)nc2n1-3.O=C1COc2ccc3cc2N1CCCC=CCn1c(=O)c2cnc(Nc4cnc5c(ccn5-c5cccnc5)c4)nc2n1-3
• InChI: InChI=1S/3C32H26N8O3.C31H25N9O3/c41-29-20-43-27-11-9-23-18-26(27)38(29)14-5-1-2-6-15-39-31(42)24-19-34-32(36-30(24)40(23)39)35-22-8-10-25-21(17-22)12-16-37(25)28-7-3-4-13-33-28;41-29-20-43-28-8-6-24-18-27(28)38(29)14-3-1-2-4-15-39-31(42)25-19-34-32(36-30(25)40(24)39)35-22-5-7-26-21(17-22)11-16-37(26)23-9-12-33-13-10-23;41-29-20-43-28-10-8-23-17-27(28)38(29)13-3-1-2-4-14-39-31(42)25-19-34-32(36-30(25)40(23)39)35-22-7-9-26-21(16-22)11-15-37(26)24-6-5-12-33-18-24;41-27-19-43-26-8-7-22-15-25(26)38(27)11-3-1-2-4-12-39-30(42)24-18-34-31(36-29(24)40(22)39)35-21-14-20-9-13-37(28(20)33-16-21)23-6-5-10-32-17-23/h2-4,6-13,16-19H,1,5,14-15,20H2,(H,34,35,36);2,4-13,16-19H,1,3,14-15,20H2,(H,34,35,36);2,4-12,15-19H,1,3,13-14,20H2,(H,34,35,36);2,4-10,13-18H,1,3,11-12,19H2,(H,34,35,36)
• InChIKey: SOBATYBVVCTTBK-UHFFFAOYSA-N
• XLogP: 18.36
• TPSA: 461.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 12
• Heavy Atoms: 172
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2283.44
LogP ≤ 5	18.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The IUPAC name of 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione (CID 160889319) is 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione.

What is the SMILES notation for 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The canonical SMILES for 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is O=C1COc2ccc3cc2N1CCCC=CCn1c(=O)c2cnc(Nc4ccc5c(ccn5-c5ccccn5)c4)nc2n1-3.O=C1COc2ccc3cc2N1CCCC=CCn1c(=O)c2cnc(Nc4ccc5c(ccn5-c5cccnc5)c4)nc2n1-3.O=C1COc2ccc3cc2N1CCCC=CCn1c(=O)c2cnc(Nc4ccc5c(ccn5-c5ccncc5)c4)nc2n1-3.O=C1COc2ccc3cc2N1CCCC=CCn1c(=O)c2cnc(Nc4cnc5c(ccn5-c5cccnc5)c4)nc2n1-3.

What is the InChIKey of 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

The InChIKey is SOBATYBVVCTTBK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C32H26N8O3.C31H25N9O3/c41-29-20-43-27-11-9-23-18-26(27)38(29)14-5-1-2-6-15-39-31(42)24-19-34-32(36-30(24)40(23)39)35-22-8-10-25-21(17-22)12-16-37(25)28-7-3-4-13-33-28;41-29-20-43-28-8-6-24-18-27(28)38(29)14-3-1-2-4-15-39-31(42)25-19-34-32(36-30(25)40(24)39)35-22-5-7-26-21(17-22)11-16-37(26)23-9-12-33-13-10-23;41-29-20-43-28-10-8-23-17-27(28)38(29)13-3-1-2-4-14-39-31(42)25-19-34-32(36-30(25)40(23)39)35-22-7-9-26-21(16-22)11-15-37(26)24-6-5-12-33-18-24;41-27-19-43-26-8-7-22-15-25(26)38(27)11-3-1-2-4-12-39-30(42)24-18-34-31(36-29(24)40(22)39)35-21-14-20-9-13-37(28(20)33-16-21)23-6-5-10-32-17-23/h2-4,6-13,16-19H,1,5,14-15,20H2,(H,34,35,36);2,4-13,16-19H,1,3,14-15,20H2,(H,34,35,36);2,4-12,15-19H,1,3,13-14,20H2,(H,34,35,36);2,4-10,13-18H,1,3,11-12,19H2,(H,34,35,36).

What are the key properties of 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione?

5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione has a molecular weight of 2283.44 g/mol, XLogP of 18.36, 12 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1-pyridin-2-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-4-ylindol-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione;5-[(1-pyridin-3-ylpyrrolo[2,3-b]pyridin-5-yl)amino]-20-oxa-2,4,6,10,17-pentazapentacyclo[15.6.2.02,10.03,8.021,25]pentacosa-1(24),3,5,7,12,21(25),22-heptaene-9,18-dione is sourced from PubChem (CID 160889319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).