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

C24H30ClF2N3O — CID 121393414

IUPAC4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(CC2CCCN2C2CC2)c2cccc(Cl)c12
InChIInChI=1S/C24H30ClF2N3O/c25-20-4-1-5-21-22(20)19(23(31)28-13-16-8-10-24(26,27)11-9-16)15-29(21)14-18-3-2-12-30(18)17-6-7-17/h1,4-5,15-18H,2-3,6-14H2,(H,28,31)
InChIKeyXOFGNJUQOOCNCA-UHFFFAOYSA-N
MW449.97 g/mol
LogP5.48
Rot. Bonds6

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

4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide (PubChem CID 121393414) has the molecular formula C24H30ClF2N3O and a molecular weight of 449.97 g/mol. Its IUPAC name is 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide
PubChem CID121393414
Molecular FormulaC24H30ClF2N3O
Molecular Weight449.97 g/mol
Exact Mass449.20
IUPAC Name4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(CC2CCCN2C2CC2)c2cccc(Cl)c12
InChIInChI=1S/C24H30ClF2N3O/c25-20-4-1-5-21-22(20)19(23(31)28-13-16-8-10-24(26,27)11-9-16)15-29(21)14-18-3-2-12-30(18)17-6-7-17/h1,4-5,15-18H,2-3,6-14H2,(H,28,31)
InChIKeyXOFGNJUQOOCNCA-UHFFFAOYSA-N
XLogP5.48
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.97
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide (CID 121393414) is 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cn(CC2CCCN2C2CC2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide?
The InChIKey is XOFGNJUQOOCNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClF2N3O/c25-20-4-1-5-21-22(20)19(23(31)28-13-16-8-10-24(26,27)11-9-16)15-29(21)14-18-3-2-12-30(18)17-6-7-17/h1,4-5,15-18H,2-3,6-14H2,(H,28,31).
What are the key properties of 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide?
4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide has a molecular weight of 449.97 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[(1-cyclopropylpyrrolidin-2-yl)methyl]-N-[(4,4-difluorocyclohexyl)methyl]indole-3-carboxamide is sourced from PubChem (CID 121393414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).