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

C21H26ClF2N3O — CID 121393294

IUPAC4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC1CCCC(F)(F)C1)c1cn(CC2CCCN2)c2cccc(Cl)c12
InChIInChI=1S/C21H26ClF2N3O/c22-17-6-1-7-18-19(17)16(13-27(18)12-15-5-3-9-25-15)20(28)26-11-14-4-2-8-21(23,24)10-14/h1,6-7,13-15,25H,2-5,8-12H2,(H,26,28)
InChIKeyDAXNSIGPAJSPCB-UHFFFAOYSA-N
MW409.91 g/mol
LogP4.60
Rot. Bonds5

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

4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide (PubChem CID 121393294) has the molecular formula C21H26ClF2N3O and a molecular weight of 409.91 g/mol. Its IUPAC name is 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
PubChem CID121393294
Molecular FormulaC21H26ClF2N3O
Molecular Weight409.91 g/mol
Exact Mass409.17
IUPAC Name4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC1CCCC(F)(F)C1)c1cn(CC2CCCN2)c2cccc(Cl)c12
InChIInChI=1S/C21H26ClF2N3O/c22-17-6-1-7-18-19(17)16(13-27(18)12-15-5-3-9-25-15)20(28)26-11-14-4-2-8-21(23,24)10-14/h1,6-7,13-15,25H,2-5,8-12H2,(H,26,28)
InChIKeyDAXNSIGPAJSPCB-UHFFFAOYSA-N
XLogP4.60
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.91
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide (CID 121393294) is 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide is O=C(NCC1CCCC(F)(F)C1)c1cn(CC2CCCN2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is DAXNSIGPAJSPCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N3O/c22-17-6-1-7-18-19(17)16(13-27(18)12-15-5-3-9-25-15)20(28)26-11-14-4-2-8-21(23,24)10-14/h1,6-7,13-15,25H,2-5,8-12H2,(H,26,28).
What are the key properties of 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 409.91 g/mol, XLogP of 4.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,3-difluorocyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 121393294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).