5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide

C26H29N3O4 — CID 72530834

IUPAC5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide
SMILESCOc1cc(Cn2c(C(=O)NCC3CCCCC3O)cc3cc(C#N)ccc32)cc(OC)c1
InChIInChI=1S/C26H29N3O4/c1-32-21-10-18(11-22(13-21)33-2)16-29-23-8-7-17(14-27)9-20(23)12-24(29)26(31)28-15-19-5-3-4-6-25(19)30/h7-13,19,25,30H,3-6,15-16H2,1-2H3,(H,28,31)
InChIKeyFJWBZPYOZYMGIR-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.86
Rot. Bonds7

About 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide

5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide (PubChem CID 72530834) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide
PubChem CID72530834
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide
SMILESCOc1cc(Cn2c(C(=O)NCC3CCCCC3O)cc3cc(C#N)ccc32)cc(OC)c1
InChIInChI=1S/C26H29N3O4/c1-32-21-10-18(11-22(13-21)33-2)16-29-23-8-7-17(14-27)9-20(23)12-24(29)26(31)28-15-19-5-3-4-6-25(19)30/h7-13,19,25,30H,3-6,15-16H2,1-2H3,(H,28,31)
InChIKeyFJWBZPYOZYMGIR-UHFFFAOYSA-N
XLogP3.86
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

CID 9957764
CID 9957764
CID 10006800
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CID 10077662
CID 10077662
CID 10256921
CID 10256921
CID 10324803
CID 10324803
CID 24890180
CID 24890180
CID 24890182
CID 24890182
CID 24890183
CID 24890183
CID 24890184
CID 24890184
CID 44434116
CID 44434116
CID 11102544
CID 11102544
CID 11442160
CID 11442160

Frequently Asked Questions

What is the IUPAC name of 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide (CID 72530834) is 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide is COc1cc(Cn2c(C(=O)NCC3CCCCC3O)cc3cc(C#N)ccc32)cc(OC)c1.
What is the InChIKey of 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide?
The InChIKey is FJWBZPYOZYMGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-32-21-10-18(11-22(13-21)33-2)16-29-23-8-7-17(14-27)9-20(23)12-24(29)26(31)28-15-19-5-3-4-6-25(19)30/h7-13,19,25,30H,3-6,15-16H2,1-2H3,(H,28,31).
What are the key properties of 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide?
5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide has a molecular weight of 447.54 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-1-[(3,5-dimethoxyphenyl)methyl]-N-[(2-hydroxycyclohexyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 72530834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).