4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide

C22H28ClF2N3O2 — CID 121393322

IUPAC4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
SMILESO=C(NC[C@@]1(O)CCCC(F)(F)C1)c1cn(CCN2CCCC2)c2cccc(Cl)c12
InChIInChI=1S/C22H28ClF2N3O2/c23-17-5-3-6-18-19(17)16(13-28(18)12-11-27-9-1-2-10-27)20(29)26-15-21(30)7-4-8-22(24,25)14-21/h3,5-6,13,30H,1-2,4,7-12,14-15H2,(H,26,29)/t21-/m1/s1
InChIKeyHYJYXNXTCDSEDH-OAQYLSRUSA-N
MW439.93 g/mol
LogP4.06
Rot. Bonds6

About 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide

4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide (PubChem CID 121393322) has the molecular formula C22H28ClF2N3O2 and a molecular weight of 439.93 g/mol. Its IUPAC name is 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
PubChem CID121393322
Molecular FormulaC22H28ClF2N3O2
Molecular Weight439.93 g/mol
Exact Mass439.18
IUPAC Name4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide
SMILESO=C(NC[C@@]1(O)CCCC(F)(F)C1)c1cn(CCN2CCCC2)c2cccc(Cl)c12
InChIInChI=1S/C22H28ClF2N3O2/c23-17-5-3-6-18-19(17)16(13-28(18)12-11-27-9-1-2-10-27)20(29)26-15-21(30)7-4-8-22(24,25)14-21/h3,5-6,13,30H,1-2,4,7-12,14-15H2,(H,26,29)/t21-/m1/s1
InChIKeyHYJYXNXTCDSEDH-OAQYLSRUSA-N
XLogP4.06
TPSA57.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide (CID 121393322) is 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide is O=C(NC[C@@]1(O)CCCC(F)(F)C1)c1cn(CCN2CCCC2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
The InChIKey is HYJYXNXTCDSEDH-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H28ClF2N3O2/c23-17-5-3-6-18-19(17)16(13-28(18)12-11-27-9-1-2-10-27)20(29)26-15-21(30)7-4-8-22(24,25)14-21/h3,5-6,13,30H,1-2,4,7-12,14-15H2,(H,26,29)/t21-/m1/s1.
What are the key properties of 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide?
4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide has a molecular weight of 439.93 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(1R)-3,3-difluoro-1-hydroxycyclohexyl]methyl]-1-(2-pyrrolidin-1-ylethyl)indole-3-carboxamide is sourced from PubChem (CID 121393322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).