2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

C24H25FN2O3 — CID 54580744

IUPAC2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESC[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c1-15(16-7-9-17(25)10-8-16)24(30)26(2)18-11-12-22-20(13-23(28)29)19-5-3-4-6-21(19)27(22)14-18/h3-10,15,18H,11-14H2,1-2H3,(H,28,29)/t15-,18+/m0/s1
InChIKeyOJEQIOOQKHUSKG-MAUKXSAKSA-N
MW408.47 g/mol
LogP3.98
Rot. Bonds5

About 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid

2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (PubChem CID 54580744) has the molecular formula C24H25FN2O3 and a molecular weight of 408.47 g/mol. Its IUPAC name is 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.

Molecular Properties

Compound Name2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
PubChem CID54580744
Molecular FormulaC24H25FN2O3
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
SMILESC[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1
InChIInChI=1S/C24H25FN2O3/c1-15(16-7-9-17(25)10-8-16)24(30)26(2)18-11-12-22-20(13-23(28)29)19-5-3-4-6-21(19)27(22)14-18/h3-10,15,18H,11-14H2,1-2H3,(H,28,29)/t15-,18+/m0/s1
InChIKeyOJEQIOOQKHUSKG-MAUKXSAKSA-N
XLogP3.98
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

MK-7246
CID 45268455
2-(1-methyl-1H-indol-3-yl)acetic acid
CID 254166
2-Acetyl-1,1-dimethyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CID 326788
2-[1-(4-fluorobenzyl)-1H-indol-3-yl]acetic acid
CID 2774436
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-(3-fluoro-phenyl)-1H-indole-6-carboxylic acid
CID 5275448
(R)-2-(7-(1-(4-fluorophenyl)-N-methylcyclobutanecarboxamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248760
N-benzyl-N-ethyl-9-(2-fluoroethyl)-1,2,3,4-tetrahydrocarbazole-4-carboxamide
CID 57392557
Delmetacin
CID 27860
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
2-((R)-7-((R)-2-(4-fluorophenyl)-N-methylpropanamido)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl)acetic acid
CID 53248845
2-[(7R)-3,4-difluoro-7-[(4-fluorophenyl)sulfonyl-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid
CID 53319320
2-Acetyl-1-methyl-2,3,4,9-tetrahydro-1H-beta-carboline-3-carboxylic acid
CID 3089153

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The IUPAC name of 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid (CID 54580744) is 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid.
What is the SMILES notation for 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The canonical SMILES for 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is C[C@H](C(=O)N(C)[C@@H]1CCc2c(CC(=O)O)c3ccccc3n2C1)c1ccc(F)cc1.
What is the InChIKey of 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
The InChIKey is OJEQIOOQKHUSKG-MAUKXSAKSA-N. The full InChI is InChI=1S/C24H25FN2O3/c1-15(16-7-9-17(25)10-8-16)24(30)26(2)18-11-12-22-20(13-23(28)29)19-5-3-4-6-21(19)27(22)14-18/h3-10,15,18H,11-14H2,1-2H3,(H,28,29)/t15-,18+/m0/s1.
What are the key properties of 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid?
2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid has a molecular weight of 408.47 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7R)-7-[[(2S)-2-(4-fluorophenyl)propanoyl]-methylamino]-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]acetic acid is sourced from PubChem (CID 54580744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).