N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide

C24H25ClFN5O4 — CID 130307835

IUPACN-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
SMILESNCCCNC(=O)c1cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1
InChIInChI=1S/C24H25ClFN5O4/c25-16-8-14(9-17(26)12-16)13-29-22(33)24(35)4-7-31(23(24)34)18-2-3-19-15(10-18)11-20(30-19)21(32)28-6-1-5-27/h2-3,8-12,30,35H,1,4-7,13,27H2,(H,28,32)(H,29,33)/t24-/m0/s1
InChIKeyNEFMYAUTOXJRLT-DEOSSOPVSA-N
MW501.95 g/mol
LogP1.82
Rot. Bonds8

About N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide

N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide (PubChem CID 130307835) has the molecular formula C24H25ClFN5O4 and a molecular weight of 501.95 g/mol. Its IUPAC name is N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
PubChem CID130307835
Molecular FormulaC24H25ClFN5O4
Molecular Weight501.95 g/mol
Exact Mass501.16
IUPAC NameN-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide
SMILESNCCCNC(=O)c1cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1
InChIInChI=1S/C24H25ClFN5O4/c25-16-8-14(9-17(26)12-16)13-29-22(33)24(35)4-7-31(23(24)34)18-2-3-19-15(10-18)11-20(30-19)21(32)28-6-1-5-27/h2-3,8-12,30,35H,1,4-7,13,27H2,(H,28,32)(H,29,33)/t24-/m0/s1
InChIKeyNEFMYAUTOXJRLT-DEOSSOPVSA-N
XLogP1.82
TPSA140.55 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.95
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide (CID 130307835) is N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide is NCCCNC(=O)c1cc2cc(N3CC[C@](O)(C(=O)NCc4cc(F)cc(Cl)c4)C3=O)ccc2[nH]1.
What is the InChIKey of N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide?
The InChIKey is NEFMYAUTOXJRLT-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25ClFN5O4/c25-16-8-14(9-17(26)12-16)13-29-22(33)24(35)4-7-31(23(24)34)18-2-3-19-15(10-18)11-20(30-19)21(32)28-6-1-5-27/h2-3,8-12,30,35H,1,4-7,13,27H2,(H,28,32)(H,29,33)/t24-/m0/s1.
What are the key properties of N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide?
N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide has a molecular weight of 501.95 g/mol, XLogP of 1.82, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-5-[(3S)-3-[(3-chloro-5-fluorophenyl)methylcarbamoyl]-3-hydroxy-2-oxopyrrolidin-1-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130307835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).