2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid

C25H24ClNO5S — CID 134251191

IUPAC2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid
SMILESCC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(C1CC1C(=O)O)CC3
InChIInChI=1S/C25H24ClNO5S/c1-13(28)19-9-16(33(2,31)32)10-21-18-8-7-17(20-11-22(20)25(29)30)23(18)27(24(19)21)12-14-3-5-15(26)6-4-14/h3-6,9-10,17,20,22H,7-8,11-12H2,1-2H3,(H,29,30)
InChIKeyQUWMOWFTLOQNDT-UHFFFAOYSA-N
MW485.99 g/mol
LogP4.70
Rot. Bonds6

About 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid

2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 134251191) has the molecular formula C25H24ClNO5S and a molecular weight of 485.99 g/mol. Its IUPAC name is 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid
PubChem CID134251191
Molecular FormulaC25H24ClNO5S
Molecular Weight485.99 g/mol
Exact Mass485.11
IUPAC Name2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid
SMILESCC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(C1CC1C(=O)O)CC3
InChIInChI=1S/C25H24ClNO5S/c1-13(28)19-9-16(33(2,31)32)10-21-18-8-7-17(20-11-22(20)25(29)30)23(18)27(24(19)21)12-14-3-5-15(26)6-4-14/h3-6,9-10,17,20,22H,7-8,11-12H2,1-2H3,(H,29,30)
InChIKeyQUWMOWFTLOQNDT-UHFFFAOYSA-N
XLogP4.70
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.99
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 12968207
2-[(3R)-5-acetyl-4-[(2E,4E)-5-chloro-2-methylhepta-2,4,6-trienyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 142970766
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-[(1S)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 6604920
2-[(1R)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
CID 86295145
2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372497
2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372507
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 71132193
9-[(4-fluorophenyl)methyl]-8-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 84612231
2-[(4-chlorophenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 81021533
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920

Frequently Asked Questions

What is the IUPAC name of 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid (CID 134251191) is 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid is CC(=O)c1cc(S(C)(=O)=O)cc2c3c(n(Cc4ccc(Cl)cc4)c12)C(C1CC1C(=O)O)CC3.
What is the InChIKey of 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid?
The InChIKey is QUWMOWFTLOQNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClNO5S/c1-13(28)19-9-16(33(2,31)32)10-21-18-8-7-17(20-11-22(20)25(29)30)23(18)27(24(19)21)12-14-3-5-15(26)6-4-14/h3-6,9-10,17,20,22H,7-8,11-12H2,1-2H3,(H,29,30).
What are the key properties of 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid?
2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 485.99 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-acetyl-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 134251191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).