[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone

C27H33N3O2 — CID 131744244

IUPAC[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(C(=O)N3CCCC3)cc2)CCN(C)C1
InChIInChI=1S/C27H33N3O2/c1-19-6-11-24-22(16-19)23-17-28(3)15-12-25(23)30(24)18-27(2,32)21-9-7-20(8-10-21)26(31)29-13-4-5-14-29/h6-11,16,32H,4-5,12-15,17-18H2,1-3H3
InChIKeyGIARWICXOBSDLO-UHFFFAOYSA-N
MW431.58 g/mol
LogP4.08
Rot. Bonds4

About [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone

[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 131744244) has the molecular formula C27H33N3O2 and a molecular weight of 431.58 g/mol. Its IUPAC name is [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID131744244
Molecular FormulaC27H33N3O2
Molecular Weight431.58 g/mol
Exact Mass431.26
IUPAC Name[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(C(=O)N3CCCC3)cc2)CCN(C)C1
InChIInChI=1S/C27H33N3O2/c1-19-6-11-24-22(16-19)23-17-28(3)15-12-25(23)30(24)18-27(2,32)21-9-7-20(8-10-21)26(31)29-13-4-5-14-29/h6-11,16,32H,4-5,12-15,17-18H2,1-3H3
InChIKeyGIARWICXOBSDLO-UHFFFAOYSA-N
XLogP4.08
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(cyclopropylmethyl)-5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]-N-methylpyridine-2-carboxamide
CID 73295308
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
2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-phenyl-1-pyridin-4-ylethanol
CID 50943981
1-[4-[(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)methyl]phenyl]-2-hydroxyethanone
CID 157324412
4-(2-benzoyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)butanoic acid
CID 143634258
1-(3,3-dimethylbutanoyl)-N-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)ethyl]piperidine-3-carboxamide
CID 59161634
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547
[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate
CID 73297061
1-[8-(fluoromethyl)-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-2-pyridin-3-ylpropan-2-ol
CID 71008309
8-fluoro-5-[2-(4-fluorophenyl)-2-methylpropyl]-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 71141014
2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 118011538
tert-butyl 4-[3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)propanoylamino]piperidine-1-carboxylate
CID 59161660

Frequently Asked Questions

What is the IUPAC name of [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone (CID 131744244) is [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone is Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(C(=O)N3CCCC3)cc2)CCN(C)C1.
What is the InChIKey of [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is GIARWICXOBSDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2/c1-19-6-11-24-22(16-19)23-17-28(3)15-12-25(23)30(24)18-27(2,32)21-9-7-20(8-10-21)26(31)29-13-4-5-14-29/h6-11,16,32H,4-5,12-15,17-18H2,1-3H3.
What are the key properties of [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 431.58 g/mol, XLogP of 4.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-hydroxypropan-2-yl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 131744244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).