1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol

C21H23Cl2N3O — CID 59368424

IUPAC1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccncc3)c3ccc(Cl)c(Cl)c23)CC1
InChIInChI=1S/C21H23Cl2N3O/c1-21(27,14-5-9-24-10-6-14)13-26-17-8-12-25(2)11-7-15(17)19-18(26)4-3-16(22)20(19)23/h3-6,9-10,27H,7-8,11-13H2,1-2H3
InChIKeyBLUNDYMDDFIGIA-UHFFFAOYSA-N
MW404.34 g/mol
LogP4.28
Rot. Bonds3

About 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol

1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol (PubChem CID 59368424) has the molecular formula C21H23Cl2N3O and a molecular weight of 404.34 g/mol. Its IUPAC name is 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol.

Molecular Properties

Compound Name1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
PubChem CID59368424
Molecular FormulaC21H23Cl2N3O
Molecular Weight404.34 g/mol
Exact Mass403.12
IUPAC Name1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
SMILESCN1CCc2c(n(CC(C)(O)c3ccncc3)c3ccc(Cl)c(Cl)c23)CC1
InChIInChI=1S/C21H23Cl2N3O/c1-21(27,14-5-9-24-10-6-14)13-26-17-8-12-25(2)11-7-15(17)19-18(26)4-3-16(22)20(19)23/h3-6,9-10,27H,7-8,11-13H2,1-2H3
InChIKeyBLUNDYMDDFIGIA-UHFFFAOYSA-N
XLogP4.28
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.34
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol with MolForge

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Related Compounds

1-(7-fluoro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol
CID 59368143
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-phenylpropan-2-ol
CID 59368123
1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-3-ylpropan-2-ol;1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol;1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol
CID 159792916
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
1-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-[6-(fluoromethyl)-3-pyridinyl]propan-2-ol
CID 90088847
1-(11-fluoro-10-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl)-2-pyridin-4-ylpropan-2-ol
CID 73296739
1-[8-(fluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
CID 71008309
2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol
CID 50943981
1-(8,9-dichloro-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol
CID 67309803
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol
CID 59368152
1-(8-chloro-2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-methyl-2-pyridin-4-ylbutan-2-ol
CID 91194001
2-pyridin-4-yl-1-[10-(trifluoromethyl)-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-7-yl]propan-2-ol
CID 73331113

Frequently Asked Questions

What is the IUPAC name of 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol?
The IUPAC name of 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol (CID 59368424) is 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol.
What is the SMILES notation for 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol?
The canonical SMILES for 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol is CN1CCc2c(n(CC(C)(O)c3ccncc3)c3ccc(Cl)c(Cl)c23)CC1.
What is the InChIKey of 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol?
The InChIKey is BLUNDYMDDFIGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O/c1-21(27,14-5-9-24-10-6-14)13-26-17-8-12-25(2)11-7-15(17)19-18(26)4-3-16(22)20(19)23/h3-6,9-10,27H,7-8,11-13H2,1-2H3.
What are the key properties of 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol?
1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol has a molecular weight of 404.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(9,10-dichloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-2-pyridin-4-ylpropan-2-ol is sourced from PubChem (CID 59368424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).