2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid

C23H24ClNO3S — CID 142970741

IUPAC2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid
SMILESCS(=O)C1=CCC=Cc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@@H](CC(=O)O)CCC3
InChIInChI=1S/C23H24ClNO3S/c1-29(28)20-8-3-2-6-19-18-7-4-5-16(13-21(26)27)22(18)25(23(19)20)14-15-9-11-17(24)12-10-15/h2,6,8-12,16H,3-5,7,13-14H2,1H3,(H,26,27)/t16-,29?/m1/s1
InChIKeyMDMQRYCZPCTMBY-VSMAWVSWSA-N
MW429.97 g/mol
LogP5.22
Rot. Bonds5

About 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid

2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid (PubChem CID 142970741) has the molecular formula C23H24ClNO3S and a molecular weight of 429.97 g/mol. Its IUPAC name is 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid
PubChem CID142970741
Molecular FormulaC23H24ClNO3S
Molecular Weight429.97 g/mol
Exact Mass429.12
IUPAC Name2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid
SMILESCS(=O)C1=CCC=Cc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@@H](CC(=O)O)CCC3
InChIInChI=1S/C23H24ClNO3S/c1-29(28)20-8-3-2-6-19-18-7-4-5-16(13-21(26)27)22(18)25(23(19)20)14-15-9-11-17(24)12-10-15/h2,6,8-12,16H,3-5,7,13-14H2,1H3,(H,26,27)/t16-,29?/m1/s1
InChIKeyMDMQRYCZPCTMBY-VSMAWVSWSA-N
XLogP5.22
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.97
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid with MolForge

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Related Compounds

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-[2-tert-butyl-3-[(4-chlorophenyl)methyl]-4,5,6,7-tetrahydrobenzimidazol-4-yl]acetic acid
CID 58460185
ethyl 2-[9-[(4-chlorophenyl)methyl]-6-methylsulfinyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetate
CID 23043063
2-[6,8-difluoro-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372514
2-[3-(2-amino-4-chlorophenyl)-2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 89165836
2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 71132193
2-[(1R)-9-benzyl-6-methoxy-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11674685
2-[(1R)-9-benzyl-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11581192
2-[(1S)-6,8-difluoro-9-[(4-methylsulfonylphenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 6604920
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-[2-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindol-7-yl]acetic acid
CID 58986283

Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid?
The IUPAC name of 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid (CID 142970741) is 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid.
What is the SMILES notation for 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid?
The canonical SMILES for 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid is CS(=O)C1=CCC=Cc2c3c(n(Cc4ccc(Cl)cc4)c21)[C@@H](CC(=O)O)CCC3.
What is the InChIKey of 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid?
The InChIKey is MDMQRYCZPCTMBY-VSMAWVSWSA-N. The full InChI is InChI=1S/C23H24ClNO3S/c1-29(28)20-8-3-2-6-19-18-7-4-5-16(13-21(26)27)22(18)25(23(19)20)14-15-9-11-17(24)12-10-15/h2,6,8-12,16H,3-5,7,13-14H2,1H3,(H,26,27)/t16-,29?/m1/s1.
What are the key properties of 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid?
2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid has a molecular weight of 429.97 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid is sourced from PubChem (CID 142970741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).