8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

C35H26N6O — CID 59127340

IUPAC8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2n[nH]c(-c3cccc(-c4ccc5[nH]ccc5c4)c3)n2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIInChI=1S/C35H26N6O/c1-34(19-35(20-36)27-11-4-2-9-25(27)30(34)26-10-3-5-12-28(26)35)32(42)39-33-38-31(40-41-33)24-8-6-7-21(18-24)22-13-14-29-23(17-22)15-16-37-29/h2-18,30,37H,19H2,1H3,(H2,38,39,40,41,42)
InChIKeyFTWOWNBJDPPQKX-UHFFFAOYSA-N
MW546.63 g/mol
LogP6.92
Rot. Bonds4

About 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide

8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (PubChem CID 59127340) has the molecular formula C35H26N6O and a molecular weight of 546.63 g/mol. Its IUPAC name is 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.

Molecular Properties

Compound Name8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
PubChem CID59127340
Molecular FormulaC35H26N6O
Molecular Weight546.63 g/mol
Exact Mass546.22
IUPAC Name8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide
SMILESCC1(C(=O)Nc2n[nH]c(-c3cccc(-c4ccc5[nH]ccc5c4)c3)n2)CC2(C#N)c3ccccc3C1c1ccccc12
InChIInChI=1S/C35H26N6O/c1-34(19-35(20-36)27-11-4-2-9-25(27)30(34)26-10-3-5-12-28(26)35)32(42)39-33-38-31(40-41-33)24-8-6-7-21(18-24)22-13-14-29-23(17-22)15-16-37-29/h2-18,30,37H,19H2,1H3,(H2,38,39,40,41,42)
InChIKeyFTWOWNBJDPPQKX-UHFFFAOYSA-N
XLogP6.92
TPSA110.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.63
LogP ≤ 56.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The IUPAC name of 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide (CID 59127340) is 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide.
What is the SMILES notation for 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The canonical SMILES for 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is CC1(C(=O)Nc2n[nH]c(-c3cccc(-c4ccc5[nH]ccc5c4)c3)n2)CC2(C#N)c3ccccc3C1c1ccccc12.
What is the InChIKey of 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
The InChIKey is FTWOWNBJDPPQKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26N6O/c1-34(19-35(20-36)27-11-4-2-9-25(27)30(34)26-10-3-5-12-28(26)35)32(42)39-33-38-31(40-41-33)24-8-6-7-21(18-24)22-13-14-29-23(17-22)15-16-37-29/h2-18,30,37H,19H2,1H3,(H2,38,39,40,41,42).
What are the key properties of 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide?
8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide has a molecular weight of 546.63 g/mol, XLogP of 6.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyano-N-[5-[3-(1H-indol-5-yl)phenyl]-1H-1,2,4-triazol-3-yl]-15-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxamide is sourced from PubChem (CID 59127340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).