13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

C35H22N2 — CID 151443133

IUPAC13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)cc(-n2ccc3ccccc32)c1
InChIInChI=1S/C35H22N2/c1-4-13-28-23(8-1)16-18-30-33(31-19-17-24-9-2-5-14-29(24)35(31)36-34(28)30)26-11-7-12-27(22-26)37-21-20-25-10-3-6-15-32(25)37/h1-22H
InChIKeyPEYFJRCWJNLOFM-UHFFFAOYSA-N
MW470.58 g/mol
LogP9.31
Rot. Bonds2

About 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene

13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (PubChem CID 151443133) has the molecular formula C35H22N2 and a molecular weight of 470.58 g/mol. Its IUPAC name is 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
PubChem CID151443133
Molecular FormulaC35H22N2
Molecular Weight470.58 g/mol
Exact Mass470.18
IUPAC Name13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
SMILESc1cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)cc(-n2ccc3ccccc32)c1
InChIInChI=1S/C35H22N2/c1-4-13-28-23(8-1)16-18-30-33(31-19-17-24-9-2-5-14-29(24)35(31)36-34(28)30)26-11-7-12-27(22-26)37-21-20-25-10-3-6-15-32(25)37/h1-22H
InChIKeyPEYFJRCWJNLOFM-UHFFFAOYSA-N
XLogP9.31
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.58
LogP ≤ 59.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene with MolForge

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Related Compounds

[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)phenyl]-diphenylphosphane
CID 123786527
13-[3-[3-(2,6-diphenyl-4-pyridinyl)phenyl]phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445662
CID 71178605
CID 71178605
13-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 134445656
2-[9-(1-phenylindol-6-yl)carbazol-2-yl]-9-(3-phenylphenyl)carbazole
CID 130233154
9-[3-[4,6-bis[4-(trifluoromethyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-indol-1-ylcarbazole
CID 146933083
17-indol-1-yl-3,3-dimethyl-11-(4-phenylbenzo[h]quinazolin-2-yl)-11-azapentacyclo[10.8.0.02,10.04,9.015,20]icosa-1(12),2(10),4,6,8,13,15(20),16,18-nonaene
CID 163624512
6-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]-11-(3-phenylphenyl)-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 129303379
6-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-2-yl]-11-(3-phenylphenyl)-6,11-diazapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),2(10),3(7),4,8,13,15,17,19-nonaene
CID 129303573
4-[3-(2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaen-13-yl)carbazol-9-yl]benzonitrile
CID 146617362
2,4-bis[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]benzo[h]quinazoline
CID 121401985
7-chloro-4-hydroxy-3-(3-indol-1-ylphenyl)-1H-quinolin-2-one
CID 54704880

Frequently Asked Questions

What is the IUPAC name of 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The IUPAC name of 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene (CID 151443133) is 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene.
What is the SMILES notation for 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The canonical SMILES for 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is c1cc(-c2c3ccc4ccccc4c3nc3c2ccc2ccccc23)cc(-n2ccc3ccccc32)c1.
What is the InChIKey of 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
The InChIKey is PEYFJRCWJNLOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2/c1-4-13-28-23(8-1)16-18-30-33(31-19-17-24-9-2-5-14-29(24)35(31)36-34(28)30)26-11-7-12-27(22-26)37-21-20-25-10-3-6-15-32(25)37/h1-22H.
What are the key properties of 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene?
13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene has a molecular weight of 470.58 g/mol, XLogP of 9.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(3-indol-1-ylphenyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene is sourced from PubChem (CID 151443133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).