2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

C23H23ClFNO2S — CID 59252686

IUPAC2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESCC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O
InChIInChI=1S/C23H23ClFNO2S/c1-13(2)18-11-16(25)12-19-21(18)23(29-17-7-5-15(24)6-8-17)22-14(10-20(27)28)4-3-9-26(19)22/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyINHMJFWTINVALY-AWEZNQCLSA-N
MW431.96 g/mol
LogP7.06
Rot. Bonds5

About 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid

2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (PubChem CID 59252686) has the molecular formula C23H23ClFNO2S and a molecular weight of 431.96 g/mol. Its IUPAC name is 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
PubChem CID59252686
Molecular FormulaC23H23ClFNO2S
Molecular Weight431.96 g/mol
Exact Mass431.11
IUPAC Name2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESCC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O
InChIInChI=1S/C23H23ClFNO2S/c1-13(2)18-11-16(25)12-19-21(18)23(29-17-7-5-15(24)6-8-17)22-14(10-20(27)28)4-3-9-26(19)22/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,27,28)/t14-/m0/s1
InChIKeyINHMJFWTINVALY-AWEZNQCLSA-N
XLogP7.06
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.96
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-[10-(4-chlorophenyl)sulfanyl-1-(2-methylpropyl)-6,7,8,9-tetrahydropyrido[3,4-b]indolizin-9-yl]acetic acid
CID 10410349
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-[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-[5-(4-chlorophenyl)sulfanyl-4-methoxy-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 44591806
methyl 2-[4-(4-chlorophenyl)sulfanyl-7-(2-methyltetrazol-5-yl)-5-propan-2-yl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetate
CID 91283228
2-[(9R)-10-(4-chlorobenzoyl)-1,3-dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
CID 142970745
(4S)-4-benzyl-3-[2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methylpyrrol-2-yl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetyl]-1,3-oxazolidin-2-one
CID 58760715
2-[4-[(1E)-buta-1,3-dienyl]sulfanyl-7-fluoro-5-(1-hydroxyethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid;3-chloroprop-1-ene;ethane
CID 142186751
[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-(1-methoxyethyl)-6-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl] acetate
CID 91526948
2-[5-(2,4-dichlorophenyl)sulfanyl-4-methylsulfonyl-6,7,8,9-tetrahydropyrido[3,2-b]indolizin-6-yl]acetic acid
CID 10074101
2-[5-bromo-4-(4-chlorophenyl)sulfanyl-7-cyano-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]propanoic acid
CID 90919937

Frequently Asked Questions

What is the IUPAC name of 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The IUPAC name of 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (CID 59252686) is 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The canonical SMILES for 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is CC(C)c1cc(F)cc2c1c(Sc1ccc(Cl)cc1)c1n2CCC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The InChIKey is INHMJFWTINVALY-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H23ClFNO2S/c1-13(2)18-11-16(25)12-19-21(18)23(29-17-7-5-15(24)6-8-17)22-14(10-20(27)28)4-3-9-26(19)22/h5-8,11-14H,3-4,9-10H2,1-2H3,(H,27,28)/t14-/m0/s1.
What are the key properties of 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid has a molecular weight of 431.96 g/mol, XLogP of 7.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9S)-10-(4-chlorophenyl)sulfanyl-3-fluoro-1-propan-2-yl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is sourced from PubChem (CID 59252686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).