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

C22H28ClF2N3O2 — CID 121393272

IUPAC4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide
SMILESCN1CCOCC1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C22H28ClF2N3O2/c1-27-9-10-30-14-16(27)12-28-13-17(20-18(23)3-2-4-19(20)28)21(29)26-11-15-5-7-22(24,25)8-6-15/h2-4,13,15-16H,5-12,14H2,1H3,(H,26,29)
InChIKeyBESWRIIXEVGTHN-UHFFFAOYSA-N
MW439.93 g/mol
LogP4.18
Rot. Bonds5

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

4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide (PubChem CID 121393272) has the molecular formula C22H28ClF2N3O2 and a molecular weight of 439.93 g/mol. Its IUPAC name is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide.

Molecular Properties

Compound Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide
PubChem CID121393272
Molecular FormulaC22H28ClF2N3O2
Molecular Weight439.93 g/mol
Exact Mass439.18
IUPAC Name4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide
SMILESCN1CCOCC1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21
InChIInChI=1S/C22H28ClF2N3O2/c1-27-9-10-30-14-16(27)12-28-13-17(20-18(23)3-2-4-19(20)28)21(29)26-11-15-5-7-22(24,25)8-6-15/h2-4,13,15-16H,5-12,14H2,1H3,(H,26,29)
InChIKeyBESWRIIXEVGTHN-UHFFFAOYSA-N
XLogP4.18
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.93
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide?
The IUPAC name of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide (CID 121393272) is 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide.
What is the SMILES notation for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide?
The canonical SMILES for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide is CN1CCOCC1Cn1cc(C(=O)NCC2CCC(F)(F)CC2)c2c(Cl)cccc21.
What is the InChIKey of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide?
The InChIKey is BESWRIIXEVGTHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClF2N3O2/c1-27-9-10-30-14-16(27)12-28-13-17(20-18(23)3-2-4-19(20)28)21(29)26-11-15-5-7-22(24,25)8-6-15/h2-4,13,15-16H,5-12,14H2,1H3,(H,26,29).
What are the key properties of 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide?
4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide has a molecular weight of 439.93 g/mol, XLogP of 4.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(4,4-difluorocyclohexyl)methyl]-1-[(4-methylmorpholin-3-yl)methyl]indole-3-carboxamide is sourced from PubChem (CID 121393272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).