1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole

C26H22Cl2FNO2S — CID 91505732

IUPAC1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
SMILESCS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)CCC3Cc1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2FNO2S/c1-33(31,32)24-14-21(29)13-22-25-18(12-16-2-7-19(27)8-3-16)6-11-23(25)30(26(22)24)15-17-4-9-20(28)10-5-17/h2-5,7-10,13-14,18H,6,11-12,15H2,1H3
InChIKeyFFMWVDLSPOWGGE-UHFFFAOYSA-N
MW502.44 g/mol
LogP6.81
Rot. Bonds5

About 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole

1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole (PubChem CID 91505732) has the molecular formula C26H22Cl2FNO2S and a molecular weight of 502.44 g/mol. Its IUPAC name is 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole.

Molecular Properties

Compound Name1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
PubChem CID91505732
Molecular FormulaC26H22Cl2FNO2S
Molecular Weight502.44 g/mol
Exact Mass501.07
IUPAC Name1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole
SMILESCS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)CCC3Cc1ccc(Cl)cc1
InChIInChI=1S/C26H22Cl2FNO2S/c1-33(31,32)24-14-21(29)13-22-25-18(12-16-2-7-19(27)8-3-16)6-11-23(25)30(26(22)24)15-17-4-9-20(28)10-5-17/h2-5,7-10,13-14,18H,6,11-12,15H2,1H3
InChIKeyFFMWVDLSPOWGGE-UHFFFAOYSA-N
XLogP6.81
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.44
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 50853310
2-[7-[(4-chlorophenyl)methyl]-9-methylsulfonyl-7,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-5-yl]acetic acid
CID 11430048
2-[(1R)-9-[(1R)-1-(4-chlorophenyl)-2-fluoroethyl]-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11386109
2-[(1R)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
CID 86295145
2-[(1S)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 6604920
2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372497
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 71132193
methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 12968207
1-[(4-chlorophenyl)methyl]-5,8-difluoro-1,2,3,4-tetrahydronaphthalene
CID 70907249
(9-ethyl-6-fluoro-8-methylsulfonyl-1,2,3,4-tetrahydrocarbazol-1-yl) acetate
CID 66967779
2-[6,8-difluoro-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372514
(3R)-1-[(4-fluorophenyl)methyl]-3-[(4-methylsulfonyl-1H-pyrazol-5-yl)methyl]piperidine
CID 124945183

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole?
The IUPAC name of 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole (CID 91505732) is 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole.
What is the SMILES notation for 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole?
The canonical SMILES for 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole is CS(=O)(=O)c1cc(F)cc2c3c(n(Cc4ccc(Cl)cc4)c12)CCC3Cc1ccc(Cl)cc1.
What is the InChIKey of 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole?
The InChIKey is FFMWVDLSPOWGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22Cl2FNO2S/c1-33(31,32)24-14-21(29)13-22-25-18(12-16-2-7-19(27)8-3-16)6-11-23(25)30(26(22)24)15-17-4-9-20(28)10-5-17/h2-5,7-10,13-14,18H,6,11-12,15H2,1H3.
What are the key properties of 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole?
1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole has a molecular weight of 502.44 g/mol, XLogP of 6.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indole is sourced from PubChem (CID 91505732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).