1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol

C24H31N3O — CID 59368462

IUPAC1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(O)(c2ccncc2)C(C)C)CCN(C)CC1
InChIInChI=1S/C24H31N3O/c1-17(2)24(28,19-7-11-25-12-8-19)16-27-22-6-5-18(3)15-21(22)20-9-13-26(4)14-10-23(20)27/h5-8,11-12,15,17,28H,9-10,13-14,16H2,1-4H3
InChIKeyPPQFWXZYYNPXJJ-UHFFFAOYSA-N
MW377.53 g/mol
LogP3.92
Rot. Bonds4

About 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol

1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol (PubChem CID 59368462) has the molecular formula C24H31N3O and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol.

Molecular Properties

Compound Name1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol
PubChem CID59368462
Molecular FormulaC24H31N3O
Molecular Weight377.53 g/mol
Exact Mass377.25
IUPAC Name1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol
SMILESCc1ccc2c(c1)c1c(n2CC(O)(c2ccncc2)C(C)C)CCN(C)CC1
InChIInChI=1S/C24H31N3O/c1-17(2)24(28,19-7-11-25-12-8-19)16-27-22-6-5-18(3)15-21(22)20-9-13-26(4)14-10-23(20)27/h5-8,11-12,15,17,28H,9-10,13-14,16H2,1-4H3
InChIKeyPPQFWXZYYNPXJJ-UHFFFAOYSA-N
XLogP3.92
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol?
The IUPAC name of 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol (CID 59368462) is 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol.
What is the SMILES notation for 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol?
The canonical SMILES for 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol is Cc1ccc2c(c1)c1c(n2CC(O)(c2ccncc2)C(C)C)CCN(C)CC1.
What is the InChIKey of 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol?
The InChIKey is PPQFWXZYYNPXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O/c1-17(2)24(28,19-7-11-25-12-8-19)16-27-22-6-5-18(3)15-21(22)20-9-13-26(4)14-10-23(20)27/h5-8,11-12,15,17,28H,9-10,13-14,16H2,1-4H3.
What are the key properties of 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol?
1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol has a molecular weight of 377.53 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,9-dimethyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol is sourced from PubChem (CID 59368462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).