4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide

C20H24ClF2N3O — CID 121393365

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(C2CCNC2)c2cccc(Cl)c12
InChIInChI=1S/C20H24ClF2N3O/c21-16-2-1-3-17-18(16)15(12-26(17)14-6-9-24-11-14)19(27)25-10-13-4-7-20(22,23)8-5-13/h1-3,12-14,24H,4-11H2,(H,25,27)
InChIKeyZYNCIRVQJPNTOS-UHFFFAOYSA-N
MW395.88 g/mol
LogP4.38
Rot. Bonds4

About 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide (PubChem CID 121393365) has the molecular formula C20H24ClF2N3O and a molecular weight of 395.88 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide
PubChem CID121393365
Molecular FormulaC20H24ClF2N3O
Molecular Weight395.88 g/mol
Exact Mass395.16
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide
SMILESO=C(NCC1CCC(F)(F)CC1)c1cn(C2CCNC2)c2cccc(Cl)c12
InChIInChI=1S/C20H24ClF2N3O/c21-16-2-1-3-17-18(16)15(12-26(17)14-6-9-24-11-14)19(27)25-10-13-4-7-20(22,23)8-5-13/h1-3,12-14,24H,4-11H2,(H,25,27)
InChIKeyZYNCIRVQJPNTOS-UHFFFAOYSA-N
XLogP4.38
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.88
LogP ≤ 54.38
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-pyrrolidin-3-ylindole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide (CID 121393365) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide is O=C(NCC1CCC(F)(F)CC1)c1cn(C2CCNC2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide?
The InChIKey is ZYNCIRVQJPNTOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N3O/c21-16-2-1-3-17-18(16)15(12-26(17)14-6-9-24-11-14)19(27)25-10-13-4-7-20(22,23)8-5-13/h1-3,12-14,24H,4-11H2,(H,25,27).
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-pyrrolidin-3-ylindole-3-carboxamide has a molecular weight of 395.88 g/mol, XLogP of 4.38, 4 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-pyrrolidin-3-ylindole-3-carboxamide is sourced from PubChem (CID 121393365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).