1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide

C24H23ClF2N4O3 — CID 153250154

IUPAC1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H23ClF2N4O3/c25-16-6-3-4-13(21(16)27)8-9-19(32)23-22(28)17(26)11-31(23)20(33)12-30-10-15(24(29)34)14-5-1-2-7-18(14)30/h1-7,10,17,22-23H,8-9,11-12,28H2,(H2,29,34)/t17-,22+,23+/m0/s1
InChIKeyWTDYKOBGTWMPRV-JJEOQYAHSA-N
MW488.92 g/mol
LogP2.61
Rot. Bonds7

About 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide

1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 153250154) has the molecular formula C24H23ClF2N4O3 and a molecular weight of 488.92 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID153250154
Molecular FormulaC24H23ClF2N4O3
Molecular Weight488.92 g/mol
Exact Mass488.14
IUPAC Name1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
SMILESNC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C24H23ClF2N4O3/c25-16-6-3-4-13(21(16)27)8-9-19(32)23-22(28)17(26)11-31(23)20(33)12-30-10-15(24(29)34)14-5-1-2-7-18(14)30/h1-7,10,17,22-23H,8-9,11-12,28H2,(H2,29,34)/t17-,22+,23+/m0/s1
InChIKeyWTDYKOBGTWMPRV-JJEOQYAHSA-N
XLogP2.61
TPSA111.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.92
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706
1-[(2R,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-3,4-difluoropyrrolidin-2-yl]-3-(3-chloro-2-fluorophenyl)propan-1-one
CID 159918024
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]-5-methoxyindole-3-carboxamide
CID 159467946
3-acetyl-1-[2-[(2S,3S,4S)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-3-methoxypyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 147441291
3-[3-[(2S,4R)-1-[2-(3-acetylindol-1-yl)acetyl]-4-fluoropyrrolidin-2-yl]-3-oxopropyl]-5-chloro-4-fluorobenzoic acid
CID 160966203
(2S,3S,4S)-1-[2-(3-acetylindol-1-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-3-[2-(dimethylamino)ethoxy]-4-fluoropyrrolidine-2-carboxamide;formic acid
CID 71009430
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
CID 157227470
3-[3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-5-yl]prop-2-ynoic acid
CID 158535883
[3-carbamoyl-1-[2-[(2S,4R)-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indol-6-yl]phosphonic acid
CID 118322280
1-[2-[(3aS,7aR)-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-2-oxoethyl]indole-3-carboxamide
CID 56878336
3-acetyl-1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoro-4-methylpyrrolidin-1-yl]-2-oxoethyl]indole-6-carboxylic acid
CID 160936089
1-[2-[(3-chloro-2-fluorophenyl)methylamino]pyrrolidin-1-yl]-2-[3-(2-methoxyacetyl)indol-1-yl]ethanone
CID 130322642

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 153250154) is 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide is NC(=O)c1cn(CC(=O)N2C[C@H](F)[C@@H](N)[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is WTDYKOBGTWMPRV-JJEOQYAHSA-N. The full InChI is InChI=1S/C24H23ClF2N4O3/c25-16-6-3-4-13(21(16)27)8-9-19(32)23-22(28)17(26)11-31(23)20(33)12-30-10-15(24(29)34)14-5-1-2-7-18(14)30/h1-7,10,17,22-23H,8-9,11-12,28H2,(H2,29,34)/t17-,22+,23+/m0/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 488.92 g/mol, XLogP of 2.61, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2S,3S,4S)-3-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 153250154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).