4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide

C21H24ClF2N3O2 — CID 121393314

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide
SMILESO=C1CC[C@H](Cn2cc(C(=O)NCC3CCC(F)(F)CC3)c3c(Cl)cccc32)N1
InChIInChI=1S/C21H24ClF2N3O2/c22-16-2-1-3-17-19(16)15(12-27(17)11-14-4-5-18(28)26-14)20(29)25-10-13-6-8-21(23,24)9-7-13/h1-3,12-14H,4-11H2,(H,25,29)(H,26,28)/t14-/m1/s1
InChIKeyJFQOYWWBQIMYDO-CQSZACIVSA-N
MW423.89 g/mol
LogP4.13
Rot. Bonds5

About 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide (PubChem CID 121393314) has the molecular formula C21H24ClF2N3O2 and a molecular weight of 423.89 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide
PubChem CID121393314
Molecular FormulaC21H24ClF2N3O2
Molecular Weight423.89 g/mol
Exact Mass423.15
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide
SMILESO=C1CC[C@H](Cn2cc(C(=O)NCC3CCC(F)(F)CC3)c3c(Cl)cccc32)N1
InChIInChI=1S/C21H24ClF2N3O2/c22-16-2-1-3-17-19(16)15(12-27(17)11-14-4-5-18(28)26-14)20(29)25-10-13-6-8-21(23,24)9-7-13/h1-3,12-14H,4-11H2,(H,25,29)(H,26,28)/t14-/m1/s1
InChIKeyJFQOYWWBQIMYDO-CQSZACIVSA-N
XLogP4.13
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.89
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide (CID 121393314) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide is O=C1CC[C@H](Cn2cc(C(=O)NCC3CCC(F)(F)CC3)c3c(Cl)cccc32)N1.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide?
The InChIKey is JFQOYWWBQIMYDO-CQSZACIVSA-N. The full InChI is InChI=1S/C21H24ClF2N3O2/c22-16-2-1-3-17-19(16)15(12-27(17)11-14-4-5-18(28)26-14)20(29)25-10-13-6-8-21(23,24)9-7-13/h1-3,12-14H,4-11H2,(H,25,29)(H,26,28)/t14-/m1/s1.
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide has a molecular weight of 423.89 g/mol, XLogP of 4.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[[(2R)-5-oxopyrrolidin-2-yl]methyl]indole-3-carboxamide is sourced from PubChem (CID 121393314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).