5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

C36H28N4O — CID 138739756

IUPAC5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESC=C/C=C\c1c(C)c2ccc(Oc3ccc4c(c3)c3nc(C)c5n3c3c(cccc43)CC5)cc2n1-c1ccccn1
InChIInChI=1S/C36H28N4O/c1-4-5-11-31-22(2)27-16-14-26(21-33(27)39(31)34-12-6-7-19-37-34)41-25-15-17-28-29-10-8-9-24-13-18-32-23(3)38-36(30(28)20-25)40(32)35(24)29/h4-12,14-17,19-21H,1,13,18H2,2-3H3/b11-5-
InChIKeyKULDPYIZFRCGHX-WZUFQYTHSA-N
MW532.65 g/mol
LogP8.69
Rot. Bonds5

About 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene

5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (PubChem CID 138739756) has the molecular formula C36H28N4O and a molecular weight of 532.65 g/mol. Its IUPAC name is 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.

Molecular Properties

Compound Name5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
PubChem CID138739756
Molecular FormulaC36H28N4O
Molecular Weight532.65 g/mol
Exact Mass532.23
IUPAC Name5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene
SMILESC=C/C=C\c1c(C)c2ccc(Oc3ccc4c(c3)c3nc(C)c5n3c3c(cccc43)CC5)cc2n1-c1ccccn1
InChIInChI=1S/C36H28N4O/c1-4-5-11-31-22(2)27-16-14-26(21-33(27)39(31)34-12-6-7-19-37-34)41-25-15-17-28-29-10-8-9-24-13-18-32-23(3)38-36(30(28)20-25)40(32)35(24)29/h4-12,14-17,19-21H,1,13,18H2,2-3H3/b11-5-
InChIKeyKULDPYIZFRCGHX-WZUFQYTHSA-N
XLogP8.69
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.65
LogP ≤ 58.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene with MolForge

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Related Compounds

12-tert-butyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610968
5,10-dipyridin-2-yl-2,7-bis[3-(1,4,5-trimethylimidazol-2-yl)phenoxy]indolo[3,2-b]indole
CID 154592375
12,12,13,13-tetramethyl-5-(9-pyridin-2-ylcarbazol-2-yl)oxy-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,8,10,14,16-octaene
CID 172504692
10-methyl-9,16,19-triazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,8,10,14,16-octaene
CID 118933051
4-(9-pyridin-2-ylcarbazol-2-yl)oxy-12,14,21-triazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 140950405
11-(2,6-dimethylphenyl)-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154611418
16-tert-butyl-9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 154610692
2-[3-(3-phenyl-2H-imidazol-1-yl)phenoxy]-9-pyridin-2-ylcarbazole
CID 160515373
10,12-diphenyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610589
9-(9-pyridin-2-ylcarbazol-2-yl)oxy-2,5,17-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 140948681
22-[3-(9-pyridin-2-ylcarbazol-2-yl)oxyphenyl]-20,22-diazahexacyclo[18.6.1.02,7.08,13.014,19.023,27]heptacosa-1(27),2,4,6,8,10,12,14,16,18,23,25-dodecaene
CID 176821515
2-[9-(4-tert-butyl-2-pyridinyl)carbazol-2-yl]oxy-9-pyridin-2-ylcarbazole
CID 160515375

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The IUPAC name of 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene (CID 138739756) is 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene.
What is the SMILES notation for 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The canonical SMILES for 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is C=C/C=C\c1c(C)c2ccc(Oc3ccc4c(c3)c3nc(C)c5n3c3c(cccc43)CC5)cc2n1-c1ccccn1.
What is the InChIKey of 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
The InChIKey is KULDPYIZFRCGHX-WZUFQYTHSA-N. The full InChI is InChI=1S/C36H28N4O/c1-4-5-11-31-22(2)27-16-14-26(21-33(27)39(31)34-12-6-7-19-37-34)41-25-15-17-28-29-10-8-9-24-13-18-32-23(3)38-36(30(28)20-25)40(32)35(24)29/h4-12,14-17,19-21H,1,13,18H2,2-3H3/b11-5-.
What are the key properties of 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene?
5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene has a molecular weight of 532.65 g/mol, XLogP of 8.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1Z)-buta-1,3-dienyl]-3-methyl-1-pyridin-2-ylindol-6-yl]oxy-10-methyl-9,19-diazapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(17),2(7),3,5,8,10,14(18),15-octaene is sourced from PubChem (CID 138739756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).