3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile

C21H23N3O2 — CID 4213545

IUPAC3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]c3ccc(C#N)cc3c2CCCCN)cc1OC
InChIInChI=1S/C21H23N3O2/c1-25-19-9-7-15(12-20(19)26-2)21-16(5-3-4-10-22)17-11-14(13-23)6-8-18(17)24-21/h6-9,11-12,24H,3-5,10,22H2,1-2H3
InChIKeyUWZCTVCRXRLIAF-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.01
Rot. Bonds7

About 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile

3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile (PubChem CID 4213545) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile.

Molecular Properties

Compound Name3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
PubChem CID4213545
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile
SMILESCOc1ccc(-c2[nH]c3ccc(C#N)cc3c2CCCCN)cc1OC
InChIInChI=1S/C21H23N3O2/c1-25-19-9-7-15(12-20(19)26-2)21-16(5-3-4-10-22)17-11-14(13-23)6-8-18(17)24-21/h6-9,11-12,24H,3-5,10,22H2,1-2H3
InChIKeyUWZCTVCRXRLIAF-UHFFFAOYSA-N
XLogP4.01
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile?
The IUPAC name of 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile (CID 4213545) is 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile.
What is the SMILES notation for 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile?
The canonical SMILES for 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile is COc1ccc(-c2[nH]c3ccc(C#N)cc3c2CCCCN)cc1OC.
What is the InChIKey of 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile?
The InChIKey is UWZCTVCRXRLIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-25-19-9-7-15(12-20(19)26-2)21-16(5-3-4-10-22)17-11-14(13-23)6-8-18(17)24-21/h6-9,11-12,24H,3-5,10,22H2,1-2H3.
What are the key properties of 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile?
3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile has a molecular weight of 349.43 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminobutyl)-2-(3,4-dimethoxyphenyl)-1H-indole-5-carbonitrile is sourced from PubChem (CID 4213545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).