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

C20H23Cl2N3O — CID 67309803

IUPAC1-(8,9-dichloro-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol
SMILESCN1CCC2C(C1)c1c(ccc(Cl)c1Cl)N2CC(C)(O)c1ccncc1
InChIInChI=1S/C20H23Cl2N3O/c1-20(26,13-5-8-23-9-6-13)12-25-16-7-10-24(2)11-14(16)18-17(25)4-3-15(21)19(18)22/h3-6,8-9,14,16,26H,7,10-12H2,1-2H3
InChIKeyVWVLVGJZFZWCLW-UHFFFAOYSA-N
MW392.33 g/mol
LogP3.90
Rot. Bonds3

About 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

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 (PubChem CID 67309803) has the molecular formula C20H23Cl2N3O and a molecular weight of 392.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(8,9-dichloro-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol
PubChem CID67309803
Molecular FormulaC20H23Cl2N3O
Molecular Weight392.33 g/mol
Exact Mass391.12
IUPAC Name1-(8,9-dichloro-2-methyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropan-2-ol
SMILESCN1CCC2C(C1)c1c(ccc(Cl)c1Cl)N2CC(C)(O)c1ccncc1
InChIInChI=1S/C20H23Cl2N3O/c1-20(26,13-5-8-23-9-6-13)12-25-16-7-10-24(2)11-14(16)18-17(25)4-3-15(21)19(18)22/h3-6,8-9,14,16,26H,7,10-12H2,1-2H3
InChIKeyVWVLVGJZFZWCLW-UHFFFAOYSA-N
XLogP3.90
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCC2C(C1)c1c(ccc(Cl)c1Cl)N2CC(C)(O)c1ccncc1.
What is the InChIKey of 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?
The InChIKey is VWVLVGJZFZWCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O/c1-20(26,13-5-8-23-9-6-13)12-25-16-7-10-24(2)11-14(16)18-17(25)4-3-15(21)19(18)22/h3-6,8-9,14,16,26H,7,10-12H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 392.33 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67309803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).