5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide

C25H29N3O3 — CID 54584079

IUPAC5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide
SMILESCCCOc1cccc(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1
InChIInChI=1S/C25H29N3O3/c1-4-10-31-21-7-5-6-19(12-21)15-28-22-9-8-18(14-26)11-20(22)13-23(28)24(30)27-16-25(2,3)17-29/h5-9,11-13,29H,4,10,15-17H2,1-3H3,(H,27,30)
InChIKeyDJNRKTUBAIUYNC-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.10
Rot. Bonds9

About 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide

5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide (PubChem CID 54584079) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide
PubChem CID54584079
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide
SMILESCCCOc1cccc(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1
InChIInChI=1S/C25H29N3O3/c1-4-10-31-21-7-5-6-19(12-21)15-28-22-9-8-18(14-26)11-20(22)13-23(28)24(30)27-16-25(2,3)17-29/h5-9,11-13,29H,4,10,15-17H2,1-3H3,(H,27,30)
InChIKeyDJNRKTUBAIUYNC-UHFFFAOYSA-N
XLogP4.10
TPSA87.28 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide?
The IUPAC name of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide (CID 54584079) is 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide?
The canonical SMILES for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide is CCCOc1cccc(Cn2c(C(=O)NCC(C)(C)CO)cc3cc(C#N)ccc32)c1.
What is the InChIKey of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide?
The InChIKey is DJNRKTUBAIUYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-4-10-31-21-7-5-6-19(12-21)15-28-22-9-8-18(14-26)11-20(22)13-23(28)24(30)27-16-25(2,3)17-29/h5-9,11-13,29H,4,10,15-17H2,1-3H3,(H,27,30).
What are the key properties of 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide?
5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide has a molecular weight of 419.53 g/mol, XLogP of 4.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-(3-hydroxy-2,2-dimethylpropyl)-1-[(3-propoxyphenyl)methyl]indole-2-carboxamide is sourced from PubChem (CID 54584079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).