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

C24H32ClF2N3O — CID 121393358

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide
SMILESCC(C)N1CCCC1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C24H32ClF2N3O/c1-16(2)30-12-4-5-18(30)14-29-15-19(22-20(25)6-3-7-21(22)29)23(31)28-13-17-8-10-24(26,27)11-9-17/h3,6-7,15-18H,4-5,8-14H2,1-2H3,(H,28,31)
InChIKeyMGVADBUYXGVLGL-UHFFFAOYSA-N
MW451.99 g/mol
LogP5.72
Rot. Bonds6

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

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide (PubChem CID 121393358) has the molecular formula C24H32ClF2N3O and a molecular weight of 451.99 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide
PubChem CID121393358
Molecular FormulaC24H32ClF2N3O
Molecular Weight451.99 g/mol
Exact Mass451.22
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide
SMILESCC(C)N1CCCC1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C24H32ClF2N3O/c1-16(2)30-12-4-5-18(30)14-29-15-19(22-20(25)6-3-7-21(22)29)23(31)28-13-17-8-10-24(26,27)11-9-17/h3,6-7,15-18H,4-5,8-14H2,1-2H3,(H,28,31)
InChIKeyMGVADBUYXGVLGL-UHFFFAOYSA-N
XLogP5.72
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.99
LogP ≤ 55.72
H-Bond Donors ≤ 51
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-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide (CID 121393358) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide is CC(C)N1CCCC1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide?
The InChIKey is MGVADBUYXGVLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClF2N3O/c1-16(2)30-12-4-5-18(30)14-29-15-19(22-20(25)6-3-7-21(22)29)23(31)28-13-17-8-10-24(26,27)11-9-17/h3,6-7,15-18H,4-5,8-14H2,1-2H3,(H,28,31).
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide has a molecular weight of 451.99 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 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-[(1-propan-2-ylpyrrolidin-2-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 121393358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).