(9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione

C35H38N6O6 — CID 138807225

About (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione

(9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione (PubChem CID 138807225) has the molecular formula C35H38N6O6 and a molecular weight of 638.73 g/mol. Its IUPAC name is (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione.

Molecular Properties

• Compound Name: (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione
• PubChem CID: 138807225
• Molecular Formula: C35H38N6O6
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.29
• IUPAC Name: (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione
• SMILES: COc1cc2ccc1OCCCN(C(=O)c1cc[nH]c1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C
• InChI: InChI=1S/C35H38N6O6/c1-22-29-21-38-33(43)28(17-25-20-37-27-8-4-3-7-26(25)27)39-32(42)9-5-14-41(35(44)24-12-13-36-19-24)15-6-16-46-30-11-10-23(18-31(30)45-2)34(40-29)47-22/h3-4,7-8,10-13,18-20,28,36-37H,5-6,9,14-17,21H2,1-2H3,(H,38,43)(H,39,42)/t28-/m0/s1
• InChIKey: LETACMSSOJOZJZ-NDEPHWFRSA-N
• XLogP: 4.52
• TPSA: 154.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione?

The IUPAC name of (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione (CID 138807225) is (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione.

What is the SMILES notation for (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione?

The canonical SMILES for (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione is COc1cc2ccc1OCCCN(C(=O)c1cc[nH]c1)CCCC(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)NCc1nc-2oc1C.

What is the InChIKey of (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione?

The InChIKey is LETACMSSOJOZJZ-NDEPHWFRSA-N. The full InChI is InChI=1S/C35H38N6O6/c1-22-29-21-38-33(43)28(17-25-20-37-27-8-4-3-7-26(25)27)39-32(42)9-5-14-41(35(44)24-12-13-36-19-24)15-6-16-46-30-11-10-23(18-31(30)45-2)34(40-29)47-22/h3-4,7-8,10-13,18-20,28,36-37H,5-6,9,14-17,21H2,1-2H3,(H,38,43)(H,39,42)/t28-/m0/s1.

What are the key properties of (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione?

(9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione has a molecular weight of 638.73 g/mol, XLogP of 4.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (9S)-9-(1H-indol-3-ylmethyl)-21-methoxy-4-methyl-15-(1H-pyrrole-3-carbonyl)-3,19-dioxa-7,10,15,25-tetrazatricyclo[18.2.2.12,5]pentacosa-1(22),2(25),4,20,23-pentaene-8,11-dione is sourced from PubChem (CID 138807225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).