1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol

C19H22N2O2 — CID 44581635

IUPAC1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCN)c2ccc(O)cc12
InChIInChI=1S/C19H22N2O2/c1-13-17-12-16(23)8-9-18(17)21(11-3-2-10-20)19(13)14-4-6-15(22)7-5-14/h4-9,12,22-23H,2-3,10-11,20H2,1H3
InChIKeyZWYGQIBNUBUSHB-UHFFFAOYSA-N
MW310.40 g/mol
LogP3.77
Rot. Bonds5

About 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol

1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol (PubChem CID 44581635) has the molecular formula C19H22N2O2 and a molecular weight of 310.40 g/mol. Its IUPAC name is 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol.

Molecular Properties

Compound Name1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol
PubChem CID44581635
Molecular FormulaC19H22N2O2
Molecular Weight310.40 g/mol
Exact Mass310.17
IUPAC Name1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol
SMILESCc1c(-c2ccc(O)cc2)n(CCCCN)c2ccc(O)cc12
InChIInChI=1S/C19H22N2O2/c1-13-17-12-16(23)8-9-18(17)21(11-3-2-10-20)19(13)14-4-6-15(22)7-5-14/h4-9,12,22-23H,2-3,10-11,20H2,1H3
InChIKeyZWYGQIBNUBUSHB-UHFFFAOYSA-N
XLogP3.77
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 53.77
H-Bond Donors ≤ 53
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 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The IUPAC name of 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol (CID 44581635) is 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol.
What is the SMILES notation for 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The canonical SMILES for 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol is Cc1c(-c2ccc(O)cc2)n(CCCCN)c2ccc(O)cc12.
What is the InChIKey of 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
The InChIKey is ZWYGQIBNUBUSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O2/c1-13-17-12-16(23)8-9-18(17)21(11-3-2-10-20)19(13)14-4-6-15(22)7-5-14/h4-9,12,22-23H,2-3,10-11,20H2,1H3.
What are the key properties of 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol?
1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol has a molecular weight of 310.40 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-2-(4-hydroxyphenyl)-3-methylindol-5-ol is sourced from PubChem (CID 44581635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).