1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide

C14H15N3O2 — CID 173160686

IUPAC1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide
SMILESN#CCn1c(C(N)=O)c(CCCO)c2ccccc21
InChIInChI=1S/C14H15N3O2/c15-7-8-17-12-6-2-1-4-10(12)11(5-3-9-18)13(17)14(16)19/h1-2,4,6,18H,3,5,8-9H2,(H2,16,19)
InChIKeyWIRSZTUVWIDKTB-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.19
Rot. Bonds5

About 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide

1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide (PubChem CID 173160686) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide.

Molecular Properties

Compound Name1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide
PubChem CID173160686
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide
SMILESN#CCn1c(C(N)=O)c(CCCO)c2ccccc21
InChIInChI=1S/C14H15N3O2/c15-7-8-17-12-6-2-1-4-10(12)11(5-3-9-18)13(17)14(16)19/h1-2,4,6,18H,3,5,8-9H2,(H2,16,19)
InChIKeyWIRSZTUVWIDKTB-UHFFFAOYSA-N
XLogP1.19
TPSA92.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

2-[3-(2-aminoethyl)-2-methylindol-1-yl]acetamide
CID 54594673
1,3-bis(trifluoromethyl)indole-2-carboxamide
CID 118162026
3-(3-hydroxypropyl)quinoline-2,4-dicarboxamide
CID 118171708
10-(3-hydroxypropyl)acridin-9-one
CID 12677142
2-(3-cyano-2-methylindol-1-yl)acetate
CID 6957155
1-methyl-3-(2-methylpropyl)indole-2-carboxamide
CID 173435951
cyanomethyl 2-(9-oxoacridin-10-yl)acetate
CID 16587178
6-[(E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoyl]oxyhexyl (E)-2-cyano-3-[9-(4-hydroxybutyl)carbazol-3-yl]prop-2-enoate
CID 101056880
1-(2-phenylethyl)-3-(2-sulfanylethyl)indole-2-carboxylic acid
CID 58763431
2-hydroxy-3-pentylindole-1-carboxamide
CID 67810803
3,4-dibutyl-2-oxoquinoline-1-carboxamide
CID 121348479
3-(9-ethylcarbazol-3-yl)propan-1-ol
CID 117386651

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide?
The IUPAC name of 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide (CID 173160686) is 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide.
What is the SMILES notation for 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide?
The canonical SMILES for 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide is N#CCn1c(C(N)=O)c(CCCO)c2ccccc21.
What is the InChIKey of 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide?
The InChIKey is WIRSZTUVWIDKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-7-8-17-12-6-2-1-4-10(12)11(5-3-9-18)13(17)14(16)19/h1-2,4,6,18H,3,5,8-9H2,(H2,16,19).
What are the key properties of 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide?
1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide has a molecular weight of 257.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-3-(3-hydroxypropyl)indole-2-carboxamide is sourced from PubChem (CID 173160686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).