2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

C23H24ClNO3 — CID 14372507

IUPAC2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCOc1cc(C)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1
InChIInChI=1S/C23H24ClNO3/c1-14-10-18(28-2)12-20-19-5-3-4-16(11-21(26)27)23(19)25(22(14)20)13-15-6-8-17(24)9-7-15/h6-10,12,16H,3-5,11,13H2,1-2H3,(H,26,27)
InChIKeyIVQSKBHKYSVIOS-UHFFFAOYSA-N
MW397.90 g/mol
LogP5.55
Rot. Bonds5

About 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid

2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (PubChem CID 14372507) has the molecular formula C23H24ClNO3 and a molecular weight of 397.90 g/mol. Its IUPAC name is 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
PubChem CID14372507
Molecular FormulaC23H24ClNO3
Molecular Weight397.90 g/mol
Exact Mass397.14
IUPAC Name2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
SMILESCOc1cc(C)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1
InChIInChI=1S/C23H24ClNO3/c1-14-10-18(28-2)12-20-19-5-3-4-16(11-21(26)27)23(19)25(22(14)20)13-15-6-8-17(24)9-7-15/h6-10,12,16H,3-5,11,13H2,1-2H3,(H,26,27)
InChIKeyIVQSKBHKYSVIOS-UHFFFAOYSA-N
XLogP5.55
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.90
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-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-[(1R)-9-benzyl-6-methoxy-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 11674685
2-[6,8-difluoro-9-[(4-fluorophenyl)methyl]-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372514
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-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-sulfino-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetic acid
CID 71132193
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-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-[(4R)-5-[(4-chlorophenyl)methyl]-6-methylsulfinyl-2,3,4,8-tetrahydro-1H-cyclohepta[b]indol-4-yl]acetic acid
CID 142970741
methyl 2-[(3R)-4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 50853310
methyl 2-[5-bromo-4-[(4-chlorophenyl)methyl]-7-methylsulfonyl-2,3-dihydro-1H-cyclopenta[b]indol-3-yl]acetate
CID 12968207

Frequently Asked Questions

What is the IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The IUPAC name of 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid (CID 14372507) is 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid.
What is the SMILES notation for 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The canonical SMILES for 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is COc1cc(C)c2c(c1)c1c(n2Cc2ccc(Cl)cc2)C(CC(=O)O)CCC1.
What is the InChIKey of 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
The InChIKey is IVQSKBHKYSVIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO3/c1-14-10-18(28-2)12-20-19-5-3-4-16(11-21(26)27)23(19)25(22(14)20)13-15-6-8-17(24)9-7-15/h6-10,12,16H,3-5,11,13H2,1-2H3,(H,26,27).
What are the key properties of 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid?
2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid has a molecular weight of 397.90 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid is sourced from PubChem (CID 14372507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).