1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one

C40H31FN2O2 — CID 141497701

IUPAC1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one
SMILESCc1ccc(C(=O)C2CC(c3ccccc3)c3c([nH]c4ccccc34)C23C(=O)N(Cc2ccccc2)c2ccc(F)cc23)cc1
InChIInChI=1S/C40H31FN2O2/c1-25-16-18-28(19-17-25)37(44)33-23-31(27-12-6-3-7-13-27)36-30-14-8-9-15-34(30)42-38(36)40(33)32-22-29(41)20-21-35(32)43(39(40)45)24-26-10-4-2-5-11-26/h2-22,31,33,42H,23-24H2,1H3
InChIKeyFKQVISYLRLITLG-UHFFFAOYSA-N
MW590.70 g/mol
LogP8.48
Rot. Bonds5

About 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one

1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one (PubChem CID 141497701) has the molecular formula C40H31FN2O2 and a molecular weight of 590.70 g/mol. Its IUPAC name is 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one.

Molecular Properties

Compound Name1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one
PubChem CID141497701
Molecular FormulaC40H31FN2O2
Molecular Weight590.70 g/mol
Exact Mass590.24
IUPAC Name1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one
SMILESCc1ccc(C(=O)C2CC(c3ccccc3)c3c([nH]c4ccccc34)C23C(=O)N(Cc2ccccc2)c2ccc(F)cc23)cc1
InChIInChI=1S/C40H31FN2O2/c1-25-16-18-28(19-17-25)37(44)33-23-31(27-12-6-3-7-13-27)36-30-14-8-9-15-34(30)42-38(36)40(33)32-22-29(41)20-21-35(32)43(39(40)45)24-26-10-4-2-5-11-26/h2-22,31,33,42H,23-24H2,1H3
InChIKeyFKQVISYLRLITLG-UHFFFAOYSA-N
XLogP8.48
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.70
LogP ≤ 58.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5'-fluoro-3-(4-methylbenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016944
(2S)-5'-fluoro-3-(4-methylbenzoyl)-1'-[(3-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186545
5-bromo-3-hydroxy-3-(2-methyl-1H-indol-3-yl)-1-[(4-methylphenyl)methyl]indol-2-one
CID 3708416
1-benzyl-5-fluoro-3,3-bis(prop-2-ynyl)indol-2-one
CID 102098870
4-[[2-(4-fluorophenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 67234010
3-(4-fluorobenzoyl)-1'-[(4-methylphenyl)methyl]spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016784
(2S)-1'-[(3-fluorophenyl)methyl]-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93186144
1'-[(3-fluorophenyl)methyl]-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46016820
1-benzyl-5-fluoro-1',4'-diphenylspiro[indole-3,5'-pyrrolidine]-2,2'-dione
CID 102291883
(2R)-1'-[(4-fluorophenyl)methyl]-5,5,5'-trimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 93181079
1'-[(4-fluorophenyl)methyl]-5,5-dimethyl-3-(4-methylbenzoyl)spiro[1,3-thiazolidine-2,3'-indole]-2'-one
CID 46015290
1-benzyl-6-fluoro-4-phenyl-3,4-dihydroquinolin-2-one
CID 102583572

Frequently Asked Questions

What is the IUPAC name of 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one?
The IUPAC name of 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one (CID 141497701) is 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one.
What is the SMILES notation for 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one?
The canonical SMILES for 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one is Cc1ccc(C(=O)C2CC(c3ccccc3)c3c([nH]c4ccccc34)C23C(=O)N(Cc2ccccc2)c2ccc(F)cc23)cc1.
What is the InChIKey of 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one?
The InChIKey is FKQVISYLRLITLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31FN2O2/c1-25-16-18-28(19-17-25)37(44)33-23-31(27-12-6-3-7-13-27)36-30-14-8-9-15-34(30)42-38(36)40(33)32-22-29(41)20-21-35(32)43(39(40)45)24-26-10-4-2-5-11-26/h2-22,31,33,42H,23-24H2,1H3.
What are the key properties of 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one?
1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one has a molecular weight of 590.70 g/mol, XLogP of 8.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one is sourced from PubChem (CID 141497701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).