1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide

C25H22ClFN4O2 — CID 122653804

IUPAC1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(N[C@H]1CCNC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIInChI=1S/C25H22ClFN4O2/c26-17-11-16(12-18(27)14-17)10-15-4-7-28-23(13-15)31-9-6-19-20(2-1-3-22(19)31)24(32)30-21-5-8-29-25(21)33/h1-4,7,11-14,21H,5-6,8-10H2,(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeyNCYIMXKJOIXFNK-NRFANRHFSA-N
MW464.93 g/mol
LogP3.78
Rot. Bonds5

About 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide

1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide (PubChem CID 122653804) has the molecular formula C25H22ClFN4O2 and a molecular weight of 464.93 g/mol. Its IUPAC name is 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide
PubChem CID122653804
Molecular FormulaC25H22ClFN4O2
Molecular Weight464.93 g/mol
Exact Mass464.14
IUPAC Name1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide
SMILESO=C(N[C@H]1CCNC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1
InChIInChI=1S/C25H22ClFN4O2/c26-17-11-16(12-18(27)14-17)10-15-4-7-28-23(13-15)31-9-6-19-20(2-1-3-22(19)31)24(32)30-21-5-8-29-25(21)33/h1-4,7,11-14,21H,5-6,8-10H2,(H,29,33)(H,30,32)/t21-/m0/s1
InChIKeyNCYIMXKJOIXFNK-NRFANRHFSA-N
XLogP3.78
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide?
The IUPAC name of 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide (CID 122653804) is 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide.
What is the SMILES notation for 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide?
The canonical SMILES for 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide is O=C(N[C@H]1CCNC1=O)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(Cl)c2)ccn1.
What is the InChIKey of 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide?
The InChIKey is NCYIMXKJOIXFNK-NRFANRHFSA-N. The full InChI is InChI=1S/C25H22ClFN4O2/c26-17-11-16(12-18(27)14-17)10-15-4-7-28-23(13-15)31-9-6-19-20(2-1-3-22(19)31)24(32)30-21-5-8-29-25(21)33/h1-4,7,11-14,21H,5-6,8-10H2,(H,29,33)(H,30,32)/t21-/m0/s1.
What are the key properties of 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide?
1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide has a molecular weight of 464.93 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-N-[(3S)-2-oxopyrrolidin-3-yl]-2,3-dihydroindole-4-carboxamide is sourced from PubChem (CID 122653804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).