3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide

C23H23ClFN5O3 — CID 157227470

IUPAC3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C23H23ClFN5O3/c24-16-6-3-4-13(21(16)25)8-9-20(31)19-10-14(26)11-30(19)23(33)28-17-12-29(22(27)32)18-7-2-1-5-15(17)18/h1-7,12,14,19H,8-11,26H2,(H2,27,32)(H,28,33)/t14-,19-/m0/s1
InChIKeyQVDSJQDOHNIVND-LIRRHRJNSA-N
MW471.92 g/mol
LogP3.50
Rot. Bonds5

About 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide

3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide (PubChem CID 157227470) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide.

Molecular Properties

Compound Name3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
PubChem CID157227470
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Name3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide
SMILESNC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc21
InChIInChI=1S/C23H23ClFN5O3/c24-16-6-3-4-13(21(16)25)8-9-20(31)19-10-14(26)11-30(19)23(33)28-17-12-29(22(27)32)18-7-2-1-5-15(17)18/h1-7,12,14,19H,8-11,26H2,(H2,27,32)(H,28,33)/t14-,19-/m0/s1
InChIKeyQVDSJQDOHNIVND-LIRRHRJNSA-N
XLogP3.50
TPSA123.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(2-phenylethyl)pyrrolidine-1,2-dicarboxamide
CID 71009427
(2S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4,4-dimethoxypyrrolidine-1,2-dicarboxamide
CID 89216505
(2S,4S)-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-4-(dimethylamino)-3-methylidenepyrrolidine-1,2-dicarboxamide
CID 130322772
3-[[(1R,3S,5S)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-5-(methoxymethyl)-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-N-methylindole-1-carboxamide
CID 158234691
(2R,3S,4R)-4-acetamido-1-N-(1-carbamoylindol-3-yl)-2-N-[(3-chloro-2-fluorophenyl)methyl]-3-fluoropyrrolidine-1,2-dicarboxamide
CID 71042441
ethyl 2-[1-carbamoyl-3-[[(1R,3S,5R)-3-[3-(3-chloro-2-fluorophenyl)propanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indol-5-yl]acetate
CID 159838174
1-[2-[(2S,4R)-2-[3-(3-chloro-2-fluorophenyl)propanoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
CID 148885706
(2S)-2-[[(2S,4S)-4-amino-1-[(1-carbamoylindol-3-yl)carbamoyl]pyrrolidine-2-carbonyl]amino]-2-phenylacetic acid
CID 140600082
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-(3-phenoxypropyl)pyrrolidine-1,2-dicarboxamide
CID 71042230
(2S,4R)-2-N-(1-acetylindol-3-yl)-1-N-[(3-chloro-2-fluorophenyl)methyl]-4-fluoropyrrolidine-1,2-dicarboxamide
CID 118322398
(2S,4S)-4-amino-1-N-(1-carbamoylindol-3-yl)-2-N-[(3S)-3-phenylbutan-2-yl]pyrrolidine-1,2-dicarboxamide
CID 71042438
3-[[(1R,3S,5R)-3-[(3S)-3-(3-chloro-2-fluorophenyl)-4-hydroxybutanoyl]-2-azabicyclo[3.1.0]hexane-2-carbonyl]amino]indole-1-carboxamide
CID 159817892

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The IUPAC name of 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide (CID 157227470) is 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide.
What is the SMILES notation for 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The canonical SMILES for 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide is NC(=O)n1cc(NC(=O)N2C[C@@H](N)C[C@H]2C(=O)CCc2cccc(Cl)c2F)c2ccccc21.
What is the InChIKey of 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
The InChIKey is QVDSJQDOHNIVND-LIRRHRJNSA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c24-16-6-3-4-13(21(16)25)8-9-20(31)19-10-14(26)11-30(19)23(33)28-17-12-29(22(27)32)18-7-2-1-5-15(17)18/h1-7,12,14,19H,8-11,26H2,(H2,27,32)(H,28,33)/t14-,19-/m0/s1.
What are the key properties of 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide?
3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,4S)-4-amino-2-[3-(3-chloro-2-fluorophenyl)propanoyl]pyrrolidine-1-carbonyl]amino]indole-1-carboxamide is sourced from PubChem (CID 157227470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).