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

C21H26ClF2N3O2 — CID 121393388

IUPAC4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC1(O)CCCC(F)(F)C1)c1cn(CC2CCCN2)c2cccc(Cl)c12
InChIInChI=1S/C21H26ClF2N3O2/c22-16-5-1-6-17-18(16)15(11-27(17)10-14-4-2-9-25-14)19(28)26-13-20(29)7-3-8-21(23,24)12-20/h1,5-6,11,14,25,29H,2-4,7-10,12-13H2,(H,26,28)
InChIKeySFLOIMWLAFMSHZ-UHFFFAOYSA-N
MW425.91 g/mol
LogP3.72
Rot. Bonds5

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

4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide (PubChem CID 121393388) has the molecular formula C21H26ClF2N3O2 and a molecular weight of 425.91 g/mol. Its IUPAC name is 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
PubChem CID121393388
Molecular FormulaC21H26ClF2N3O2
Molecular Weight425.91 g/mol
Exact Mass425.17
IUPAC Name4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide
SMILESO=C(NCC1(O)CCCC(F)(F)C1)c1cn(CC2CCCN2)c2cccc(Cl)c12
InChIInChI=1S/C21H26ClF2N3O2/c22-16-5-1-6-17-18(16)15(11-27(17)10-14-4-2-9-25-14)19(28)26-13-20(29)7-3-8-21(23,24)12-20/h1,5-6,11,14,25,29H,2-4,7-10,12-13H2,(H,26,28)
InChIKeySFLOIMWLAFMSHZ-UHFFFAOYSA-N
XLogP3.72
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.91
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide (CID 121393388) is 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide is O=C(NCC1(O)CCCC(F)(F)C1)c1cn(CC2CCCN2)c2cccc(Cl)c12.
What is the InChIKey of 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
The InChIKey is SFLOIMWLAFMSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF2N3O2/c22-16-5-1-6-17-18(16)15(11-27(17)10-14-4-2-9-25-14)19(28)26-13-20(29)7-3-8-21(23,24)12-20/h1,5-6,11,14,25,29H,2-4,7-10,12-13H2,(H,26,28).
What are the key properties of 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide?
4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide has a molecular weight of 425.91 g/mol, XLogP of 3.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(3,3-difluoro-1-hydroxycyclohexyl)methyl]-1-(pyrrolidin-2-ylmethyl)indole-3-carboxamide is sourced from PubChem (CID 121393388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).