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

C23H22ClF2N5O3 — CID 71009704

IUPAC1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-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)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C23H22ClF2N5O3/c24-15-6-3-4-12(19(15)26)8-29-23(34)21-20(27)16(25)10-31(21)18(32)11-30-9-14(22(28)33)13-5-1-2-7-17(13)30/h1-7,9,16,20-21H,8,10-11,27H2,(H2,28,33)(H,29,34)/t16-,20+,21-/m0/s1
InChIKeyFRZMHSDOLJXJDM-DQLDELGASA-N
MW489.91 g/mol
LogP1.73
Rot. Bonds6

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

1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide (PubChem CID 71009704) has the molecular formula C23H22ClF2N5O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is 1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide.

Molecular Properties

Compound Name1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide
PubChem CID71009704
Molecular FormulaC23H22ClF2N5O3
Molecular Weight489.91 g/mol
Exact Mass489.14
IUPAC Name1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-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)NCc2cccc(Cl)c2F)c2ccccc12
InChIInChI=1S/C23H22ClF2N5O3/c24-15-6-3-4-12(19(15)26)8-29-23(34)21-20(27)16(25)10-31(21)18(32)11-30-9-14(22(28)33)13-5-1-2-7-17(13)30/h1-7,9,16,20-21H,8,10-11,27H2,(H2,28,33)(H,29,34)/t16-,20+,21-/m0/s1
InChIKeyFRZMHSDOLJXJDM-DQLDELGASA-N
XLogP1.73
TPSA123.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The IUPAC name of 1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide (CID 71009704) is 1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide.
What is the SMILES notation for 1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The canonical SMILES for 1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-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)NCc2cccc(Cl)c2F)c2ccccc12.
What is the InChIKey of 1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
The InChIKey is FRZMHSDOLJXJDM-DQLDELGASA-N. The full InChI is InChI=1S/C23H22ClF2N5O3/c24-15-6-3-4-12(19(15)26)8-29-23(34)21-20(27)16(25)10-31(21)18(32)11-30-9-14(22(28)33)13-5-1-2-7-17(13)30/h1-7,9,16,20-21H,8,10-11,27H2,(H2,28,33)(H,29,34)/t16-,20+,21-/m0/s1.
What are the key properties of 1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide?
1-[2-[(2S,3S,4S)-3-amino-2-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide has a molecular weight of 489.91 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 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-chloro-2-fluorophenyl)methylcarbamoyl]-4-fluoropyrrolidin-1-yl]-2-oxoethyl]indole-3-carboxamide is sourced from PubChem (CID 71009704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).