1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one

C35H26Cl2N6O — CID 155815017

IUPAC1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)CNC1(N3)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C35H26Cl2N6O/c1-21-30-31(23-12-14-24(36)15-13-23)27-19-38-35(40-32(27)39-33(30)43(41-21)26-10-6-3-7-11-26)28-18-25(37)16-17-29(28)42(34(35)44)20-22-8-4-2-5-9-22/h2-18,38H,19-20H2,1H3,(H,39,40)
InChIKeyHAYLPQYHUAOBSL-UHFFFAOYSA-N
MW617.54 g/mol
LogP7.62
Rot. Bonds4

About 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one

1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one (PubChem CID 155815017) has the molecular formula C35H26Cl2N6O and a molecular weight of 617.54 g/mol. Its IUPAC name is 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one
PubChem CID155815017
Molecular FormulaC35H26Cl2N6O
Molecular Weight617.54 g/mol
Exact Mass616.15
IUPAC Name1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one
SMILESCc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)CNC1(N3)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21
InChIInChI=1S/C35H26Cl2N6O/c1-21-30-31(23-12-14-24(36)15-13-23)27-19-38-35(40-32(27)39-33(30)43(41-21)26-10-6-3-7-11-26)28-18-25(37)16-17-29(28)42(34(35)44)20-22-8-4-2-5-9-22/h2-18,38H,19-20H2,1H3,(H,39,40)
InChIKeyHAYLPQYHUAOBSL-UHFFFAOYSA-N
XLogP7.62
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.54
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one?
The IUPAC name of 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one (CID 155815017) is 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one?
The canonical SMILES for 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one is Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(Cl)cc4)c12)CNC1(N3)C(=O)N(Cc2ccccc2)c2ccc(Cl)cc21.
What is the InChIKey of 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one?
The InChIKey is HAYLPQYHUAOBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H26Cl2N6O/c1-21-30-31(23-12-14-24(36)15-13-23)27-19-38-35(40-32(27)39-33(30)43(41-21)26-10-6-3-7-11-26)28-18-25(37)16-17-29(28)42(34(35)44)20-22-8-4-2-5-9-22/h2-18,38H,19-20H2,1H3,(H,39,40).
What are the key properties of 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one?
1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one has a molecular weight of 617.54 g/mol, XLogP of 7.62, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5'-chloro-8-(4-chlorophenyl)-6-methyl-4-phenylspiro[2,4,5,11,13-pentazatricyclo[7.4.0.03,7]trideca-1,3(7),5,8-tetraene-12,3'-indole]-2'-one is sourced from PubChem (CID 155815017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).