1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride

C27H32ClN3O — CID 171355526

IUPAC1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
SMILESCN1CCc2c(c3ccccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIInChI=1S/C27H31N3O.ClH/c1-28-15-14-27-23(18-28)22-10-4-7-13-26(22)30(27)17-19(31)16-29-24-11-5-2-8-20(24)21-9-3-6-12-25(21)29;/h2,4-5,7-8,10-11,13,19,31H,3,6,9,12,14-18H2,1H3;1H
InChIKeyKPUCHIIJICYRBC-UHFFFAOYSA-N
MW450.03 g/mol
LogP4.95
Rot. Bonds4

About 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride

1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride (PubChem CID 171355526) has the molecular formula C27H32ClN3O and a molecular weight of 450.03 g/mol. Its IUPAC name is 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride.

Molecular Properties

Compound Name1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
PubChem CID171355526
Molecular FormulaC27H32ClN3O
Molecular Weight450.03 g/mol
Exact Mass449.22
IUPAC Name1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride
SMILESCN1CCc2c(c3ccccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl
InChIInChI=1S/C27H31N3O.ClH/c1-28-15-14-27-23(18-28)22-10-4-7-13-26(22)30(27)17-19(31)16-29-24-11-5-2-8-20(24)21-9-3-6-12-25(21)29;/h2,4-5,7-8,10-11,13,19,31H,3,6,9,12,14-18H2,1H3;1H
InChIKeyKPUCHIIJICYRBC-UHFFFAOYSA-N
XLogP4.95
TPSA33.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.03
LogP ≤ 54.95
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-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The IUPAC name of 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride (CID 171355526) is 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride.
What is the SMILES notation for 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The canonical SMILES for 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride is CN1CCc2c(c3ccccc3n2CC(O)Cn2c3c(c4ccccc42)CCCC3)C1.Cl.
What is the InChIKey of 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
The InChIKey is KPUCHIIJICYRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O.ClH/c1-28-15-14-27-23(18-28)22-10-4-7-13-26(22)30(27)17-19(31)16-29-24-11-5-2-8-20(24)21-9-3-6-12-25(21)29;/h2,4-5,7-8,10-11,13,19,31H,3,6,9,12,14-18H2,1H3;1H.
What are the key properties of 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride?
1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride has a molecular weight of 450.03 g/mol, XLogP of 4.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol;hydrochloride is sourced from PubChem (CID 171355526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).