12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

C34H24N2 — CID 171855148

IUPAC12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1ccc(Cn2cc(-c3c4c(nc5c3Cc3ccccc3-5)-c3ccccc3C4)c3ccccc32)cc1
InChIInChI=1S/C34H24N2/c1-2-10-22(11-3-1)20-36-21-30(27-16-8-9-17-31(27)36)32-28-18-23-12-4-6-14-25(23)33(28)35-34-26-15-7-5-13-24(26)19-29(32)34/h1-17,21H,18-20H2
InChIKeyCJHXLRIIDLCGAN-UHFFFAOYSA-N
MW460.58 g/mol
LogP7.89
Rot. Bonds3

About 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 171855148) has the molecular formula C34H24N2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

Compound Name12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
PubChem CID171855148
Molecular FormulaC34H24N2
Molecular Weight460.58 g/mol
Exact Mass460.19
IUPAC Name12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESc1ccc(Cn2cc(-c3c4c(nc5c3Cc3ccccc3-5)-c3ccccc3C4)c3ccccc32)cc1
InChIInChI=1S/C34H24N2/c1-2-10-22(11-3-1)20-36-21-30(27-16-8-9-17-31(27)36)32-28-18-23-12-4-6-14-25(23)33(28)35-34-26-15-7-5-13-24(26)19-29(32)34/h1-17,21H,18-20H2
InChIKeyCJHXLRIIDLCGAN-UHFFFAOYSA-N
XLogP7.89
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.58
LogP ≤ 57.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The IUPAC name of 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 171855148) is 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.
What is the SMILES notation for 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The canonical SMILES for 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is c1ccc(Cn2cc(-c3c4c(nc5c3Cc3ccccc3-5)-c3ccccc3C4)c3ccccc32)cc1.
What is the InChIKey of 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The InChIKey is CJHXLRIIDLCGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H24N2/c1-2-10-22(11-3-1)20-36-21-30(27-16-8-9-17-31(27)36)32-28-18-23-12-4-6-14-25(23)33(28)35-34-26-15-7-5-13-24(26)19-29(32)34/h1-17,21H,18-20H2.
What are the key properties of 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 460.58 g/mol, XLogP of 7.89, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(1-benzylindol-3-yl)-2-azapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 171855148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).