1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol

C22H25ClN2O — CID 59368123

IUPAC1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccccc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H25ClN2O/c1-22(26,16-6-4-3-5-7-16)15-25-20-9-8-17(23)14-19(20)18-10-12-24(2)13-11-21(18)25/h3-9,14,26H,10-13,15H2,1-2H3
InChIKeyHUNYFAZXKXKAIV-UHFFFAOYSA-N
MW368.91 g/mol
LogP4.23
Rot. Bonds3

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

1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol (PubChem CID 59368123) has the molecular formula C22H25ClN2O and a molecular weight of 368.91 g/mol. Its IUPAC name is 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol.

Molecular Properties

Compound Name1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol
PubChem CID59368123
Molecular FormulaC22H25ClN2O
Molecular Weight368.91 g/mol
Exact Mass368.17
IUPAC Name1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccccc3)c3ccc(Cl)cc23)CC1
InChIInChI=1S/C22H25ClN2O/c1-22(26,16-6-4-3-5-7-16)15-25-20-9-8-17(23)14-19(20)18-10-12-24(2)13-11-21(18)25/h3-9,14,26H,10-13,15H2,1-2H3
InChIKeyHUNYFAZXKXKAIV-UHFFFAOYSA-N
XLogP4.23
TPSA28.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.91
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol?
The IUPAC name of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol (CID 59368123) is 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol.
What is the SMILES notation for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol?
The canonical SMILES for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol is CN1CCc2c(n(CC(C)(O)c3ccccc3)c3ccc(Cl)cc23)CC1.
What is the InChIKey of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol?
The InChIKey is HUNYFAZXKXKAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2O/c1-22(26,16-6-4-3-5-7-16)15-25-20-9-8-17(23)14-19(20)18-10-12-24(2)13-11-21(18)25/h3-9,14,26H,10-13,15H2,1-2H3.
What are the key properties of 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol?
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol has a molecular weight of 368.91 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol is sourced from PubChem (CID 59368123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).