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

C22H19ClFNO5S — CID 11476788

IUPAC2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
InChIInChI=1S/C22H19ClFNO5S/c1-31(29,30)17-11-15(24)10-16-19(17)20(22(28)12-4-6-14(23)7-5-12)21-13(9-18(26)27)3-2-8-25(16)21/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyVCZASWFGPQFOFT-CYBMUJFWSA-N
MW463.91 g/mol
LogP4.42
Rot. Bonds5

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

2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (PubChem CID 11476788) has the molecular formula C22H19ClFNO5S and a molecular weight of 463.91 g/mol. Its IUPAC name is 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
PubChem CID11476788
Molecular FormulaC22H19ClFNO5S
Molecular Weight463.91 g/mol
Exact Mass463.07
IUPAC Name2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid
SMILESCS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O
InChIInChI=1S/C22H19ClFNO5S/c1-31(29,30)17-11-15(24)10-16-19(17)20(22(28)12-4-6-14(23)7-5-12)21-13(9-18(26)27)3-2-8-25(16)21/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,26,27)/t13-/m1/s1
InChIKeyVCZASWFGPQFOFT-CYBMUJFWSA-N
XLogP4.42
TPSA93.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.91
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(4-chlorophenyl)methyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10181442
(+/-)-2-(9-(4-chlorobenzyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 10216985
2-((R)-9-((S)-1-(4-chlorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11259797
2-((R)-9-((R)-1-(4-chlorophenyl)-2,2-difluoroethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11294992
2-((R)-9-((R)-1-(4-chlorophenyl)-2-fluoroethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 11386109
2-((R)-9-((S)-1-(4-chloro-3-fluorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 21019821
2-((R)-9-((S)-1-(4-chloro-2-fluorophenyl)ethyl)-6-fluoro-8-(methylsulfonyl)-2,3,4,9-tetrahydro-1H-carbazol-1-yl)acetic acid
CID 52948543
2-(4-(4-Chlorobenzyl)-5-acetyl-7-(methylsulfonyl)-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl)acetic acid
CID 9933925
2-[4-[2-(4-chlorophenyl)ethyl]-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10161062
2-[4-(4-chlorophenyl)sulfanyl-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10204462
2-[4-(4-chlorobenzoyl)-7-fluoro-5-methylsulfonyl-2,3-dihydro-1H-pyrrolo[1,2-a]indol-3-yl]acetic acid
CID 10225819
9-[1-(4-Chlorophenyl)ethyl]-6-fluoro-2,3-dihydro-8-(methylsulfonyl)-1H-pyrrolo[1,2-a]indole-1-acetic acid
CID 10225820

Frequently Asked Questions

What is the IUPAC name of 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The IUPAC name of 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid (CID 11476788) is 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The canonical SMILES for 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is CS(=O)(=O)c1cc(F)cc2c1c(C(=O)c1ccc(Cl)cc1)c1n2CCC[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
The InChIKey is VCZASWFGPQFOFT-CYBMUJFWSA-N. The full InChI is InChI=1S/C22H19ClFNO5S/c1-31(29,30)17-11-15(24)10-16-19(17)20(22(28)12-4-6-14(23)7-5-12)21-13(9-18(26)27)3-2-8-25(16)21/h4-7,10-11,13H,2-3,8-9H2,1H3,(H,26,27)/t13-/m1/s1.
What are the key properties of 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid?
2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid has a molecular weight of 463.91 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9R)-10-(4-chlorobenzoyl)-3-fluoro-1-methylsulfonyl-6,7,8,9-tetrahydropyrido[1,2-a]indol-9-yl]acetic acid is sourced from PubChem (CID 11476788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).