(4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one

C39H35ClN2O2 — CID 139095766

IUPAC(4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one
SMILESCc1ccc(C(=O)[C@H]2[C@@H]3CCCC[C@H]3c3c(n(C)c4ccccc34)[C@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C39H35ClN2O2/c1-24-16-18-26(19-17-24)36(43)35-29-13-7-6-12-28(29)34-30-14-8-9-15-32(30)41(2)37(34)39(35)31-22-27(40)20-21-33(31)42(38(39)44)23-25-10-4-3-5-11-25/h3-5,8-11,14-22,28-29,35H,6-7,12-13,23H2,1-2H3/t28-,29-,35-,39-/m1/s1
InChIKeyCGNUAZLADYUMBS-SZYLZODNSA-N
MW599.17 g/mol
LogP8.76
Rot. Bonds4

About (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one

(4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one (PubChem CID 139095766) has the molecular formula C39H35ClN2O2 and a molecular weight of 599.17 g/mol. Its IUPAC name is (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one.

Molecular Properties

Compound Name(4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one
PubChem CID139095766
Molecular FormulaC39H35ClN2O2
Molecular Weight599.17 g/mol
Exact Mass598.24
IUPAC Name(4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one
SMILESCc1ccc(C(=O)[C@H]2[C@@H]3CCCC[C@H]3c3c(n(C)c4ccccc34)[C@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1
InChIInChI=1S/C39H35ClN2O2/c1-24-16-18-26(19-17-24)36(43)35-29-13-7-6-12-28(29)34-30-14-8-9-15-32(30)41(2)37(34)39(35)31-22-27(40)20-21-33(31)42(38(39)44)23-25-10-4-3-5-11-25/h3-5,8-11,14-22,28-29,35H,6-7,12-13,23H2,1-2H3/t28-,29-,35-,39-/m1/s1
InChIKeyCGNUAZLADYUMBS-SZYLZODNSA-N
XLogP8.76
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.17
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one with MolForge

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Related Compounds

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CID 118724878
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CID 118085849
(5R)-5-(4-chlorophenyl)-10-ethyl-2-phenyl-3a,4,5,10b-tetrahydropyrrolo[3,4-a]carbazole-1,3-dione
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2-[4-[[5-Chloro-2-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)indol-1-yl]methyl]-2-methylphenyl]isoindole-1,3-dione
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1'-Benzyl-5'-fluoro-2-(4-methylbenzoyl)-4-phenylspiro[2,3,4,9-tetrahydrocarbazole-1,3'-indole]-2'-one
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1'-butyl-4-(4-chlorophenyl)-4'-ethyl-5'-fluoro-9-methylspiro[3,4-dihydro-2H-carbazole-1,3'-indole]-2'-one
CID 141497702
[1-(2-Chloro-6-fluorobenzoyl)-3-[1-(naphthalen-2-ylmethyl)indol-3-yl]pyrrolidin-2-yl]-(2-chloro-6-fluoro-3-methyl-4-naphthalen-1-ylphenyl)methanone
CID 141603325
12,26-Dioctyl-12,26-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),3(15),4,6,8,10,13,18,20,22,24,27-dodecaene-2,16-dione
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10-methyl-2-phenylspiro[10,13-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,15,17,19-octaene-14,3'-2H-naphthalene]-1',4',12-trione
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Frequently Asked Questions

What is the IUPAC name of (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one?
The IUPAC name of (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one (CID 139095766) is (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one.
What is the SMILES notation for (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one?
The canonical SMILES for (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one is Cc1ccc(C(=O)[C@H]2[C@@H]3CCCC[C@H]3c3c(n(C)c4ccccc34)[C@]23C(=O)N(Cc2ccccc2)c2ccc(Cl)cc23)cc1.
What is the InChIKey of (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one?
The InChIKey is CGNUAZLADYUMBS-SZYLZODNSA-N. The full InChI is InChI=1S/C39H35ClN2O2/c1-24-16-18-26(19-17-24)36(43)35-29-13-7-6-12-28(29)34-30-14-8-9-15-32(30)41(2)37(34)39(35)31-22-27(40)20-21-33(31)42(38(39)44)23-25-10-4-3-5-11-25/h3-5,8-11,14-22,28-29,35H,6-7,12-13,23H2,1-2H3/t28-,29-,35-,39-/m1/s1.
What are the key properties of (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one?
(4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one has a molecular weight of 599.17 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,5S,6S,11cR)-1'-benzyl-5'-chloro-7-methyl-5-(4-methylbenzoyl)spiro[2,3,4,4a,5,11c-hexahydro-1H-benzo[c]carbazole-6,3'-indole]-2'-one is sourced from PubChem (CID 139095766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).