[9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol

About [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol

[9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol (PubChem CID 145183798) has the molecular formula C35H52ClNO4S and a molecular weight of 618.32 g/mol. Its IUPAC name is [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol.

Molecular Properties

Compound Name	[9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol
PubChem CID	145183798
Molecular Formula	C35H52ClNO4S
Molecular Weight	618.32 g/mol
Exact Mass	617.33
IUPAC Name	[9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol
SMILES	CC.CC.CCC/C=C/O.Cc1ccc2c(c1)CCC1N(C(=O)C3CCCCC3)CCC21S(=O)(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C26H30ClNO3S.C5H10O.2C2H6/c1-18-7-13-23-20(17-18)8-14-24-26(23,32(30,31)22-11-9-21(27)10-12-22)15-16-28(24)25(29)19-5-3-2-4-6-19;1-2-3-4-5-6;21-2/h7,9-13,17,19,24H,2-6,8,14-16H2,1H3;4-6H,2-3H2,1H3;21-2H3/b;5-4+;;
InChIKey	WRRYPJBGNWSMHK-DYJDJQMZSA-N
XLogP	9.36
TPSA	74.68 Å²
H-Bond Donors	1
H-Bond Acceptors	4
Rotatable Bonds	5
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.32
LogP ≤ 5	9.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol?

The IUPAC name of [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol (CID 145183798) is [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol.

What is the SMILES notation for [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol?

The canonical SMILES for [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol is CC.CC.CCC/C=C/O.Cc1ccc2c(c1)CCC1N(C(=O)C3CCCCC3)CCC21S(=O)(=O)c1ccc(Cl)cc1.

What is the InChIKey of [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol?

The InChIKey is WRRYPJBGNWSMHK-DYJDJQMZSA-N. The full InChI is InChI=1S/C26H30ClNO3S.C5H10O.2C2H6/c1-18-7-13-23-20(17-18)8-14-24-26(23,32(30,31)22-11-9-21(27)10-12-22)15-16-28(24)25(29)19-5-3-2-4-6-19;1-2-3-4-5-6;2*1-2/h7,9-13,17,19,24H,2-6,8,14-16H2,1H3;4-6H,2-3H2,1H3;2*1-2H3/b;5-4+;;.

What are the key properties of [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol?

[9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol has a molecular weight of 618.32 g/mol, XLogP of 9.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9b-(4-chlorophenyl)sulfonyl-7-methyl-2,3a,4,5-tetrahydro-1H-benzo[e]indol-3-yl]-cyclohexylmethanone;ethane;(E)-pent-1-en-1-ol is sourced from PubChem (CID 145183798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).