2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

C23H22ClNO3 — CID 142970745

IUPAC2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESCc1cc(C)c2c(C(=O)c3ccc(Cl)cc3)c3n(c2c1)CCC[C@@H]3CC(=O)O
InChIInChI=1S/C23H22ClNO3/c1-13-10-14(2)20-18(11-13)25-9-3-4-16(12-19(26)27)22(25)21(20)23(28)15-5-7-17(24)8-6-15/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyJYMYYNUYIDGFGL-MRXNPFEDSA-N
MW395.89 g/mol
LogP5.49
Rot. Bonds4

About 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (PubChem CID 142970745) has the molecular formula C23H22ClNO3 and a molecular weight of 395.89 g/mol. Its IUPAC name is 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
PubChem CID142970745
Molecular FormulaC23H22ClNO3
Molecular Weight395.89 g/mol
Exact Mass395.13
IUPAC Name2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESCc1cc(C)c2c(C(=O)c3ccc(Cl)cc3)c3n(c2c1)CCC[C@@H]3CC(=O)O
InChIInChI=1S/C23H22ClNO3/c1-13-10-14(2)20-18(11-13)25-9-3-4-16(12-19(26)27)22(25)21(20)23(28)15-5-7-17(24)8-6-15/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,26,27)/t16-/m1/s1
InChIKeyJYMYYNUYIDGFGL-MRXNPFEDSA-N
XLogP5.49
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.89
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid with MolForge

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Related Compounds

2-[(9R)-1-acetyl-10-(4-chlorophenyl)sulfanyl-3-fluoro-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 59363865
2-[3-fluoro-10-(naphthalene-2-carbonyl)-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 58760723
2-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
CID 10410349
2-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 44591806
2-[9-[(4-chlorophenyl)methyl]-6-methoxy-8-methyl-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372507
2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10074101
2-(3-bromo-1-methyl-5,6,7,8-tetrahydroimidazo[1,5-a]pyridin-8-yl)acetic acid
CID 83867630
2-[4-methyl-5-(4-methylphenyl)sulfanyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 58120294
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(2-methoxyphenyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10140744
2-[9-[(4-chlorophenyl)methyl]-6,8-difluoro-1,2,3,4-tetrahydrocarbazol-1-yl]acetic acid
CID 14372497
2-[1-[(4-chloro-2-methylphenyl)methyl]piperidin-3-yl]acetic acid
CID 114075996
2-[5-(4-chlorobenzoyl)-1,4-dimethylpyrrol-2-yl]acetic acid;dihydrate
CID 67900085

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The IUPAC name of 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (CID 142970745) is 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The canonical SMILES for 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is Cc1cc(C)c2c(C(=O)c3ccc(Cl)cc3)c3n(c2c1)CCC[C@@H]3CC(=O)O.
What is the InChIKey of 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The InChIKey is JYMYYNUYIDGFGL-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22ClNO3/c1-13-10-14(2)20-18(11-13)25-9-3-4-16(12-19(26)27)22(25)21(20)23(28)15-5-7-17(24)8-6-15/h5-8,10-11,16H,3-4,9,12H2,1-2H3,(H,26,27)/t16-/m1/s1.
What are the key properties of 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid has a molecular weight of 395.89 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is sourced from PubChem (CID 142970745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).