5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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

C29H22Cl2N6O — CID 155812273

IUPAC5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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(C)c2ccc(Cl)cc21
InChIInChI=1S/C29H22Cl2N6O/c1-16-24-25(17-8-10-18(30)11-9-17)21-15-32-29(22-14-19(31)12-13-23(22)36(2)28(29)38)34-26(21)33-27(24)37(35-16)20-6-4-3-5-7-20/h3-14,32H,15H2,1-2H3,(H,33,34)
InChIKeyQVUPOCUAWIFYTF-UHFFFAOYSA-N
MW541.44 g/mol
LogP6.05
Rot. Bonds2

About 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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

5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 155812273) has the molecular formula C29H22Cl2N6O and a molecular weight of 541.44 g/mol. Its IUPAC name is 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 Name5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 CID155812273
Molecular FormulaC29H22Cl2N6O
Molecular Weight541.44 g/mol
Exact Mass540.12
IUPAC Name5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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(C)c2ccc(Cl)cc21
InChIInChI=1S/C29H22Cl2N6O/c1-16-24-25(17-8-10-18(30)11-9-17)21-15-32-29(22-14-19(31)12-13-23(22)36(2)28(29)38)34-26(21)33-27(24)37(35-16)20-6-4-3-5-7-20/h3-14,32H,15H2,1-2H3,(H,33,34)
InChIKeyQVUPOCUAWIFYTF-UHFFFAOYSA-N
XLogP6.05
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.44
LogP ≤ 56.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 155812273) is 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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(C)c2ccc(Cl)cc21.
What is the InChIKey of 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 QVUPOCUAWIFYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2N6O/c1-16-24-25(17-8-10-18(30)11-9-17)21-15-32-29(22-14-19(31)12-13-23(22)36(2)28(29)38)34-26(21)33-27(24)37(35-16)20-6-4-3-5-7-20/h3-14,32H,15H2,1-2H3,(H,33,34).
What are the key properties of 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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?
5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 541.44 g/mol, XLogP of 6.05, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-chloro-8-(4-chlorophenyl)-1',6-dimethyl-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 155812273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).