8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile

C21H20BrN3O2 — CID 58065827

IUPAC8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile
SMILESN#CN1CCc2c(c3cc(Br)ccc3n2CC(O)COc2ccccc2)C1
InChIInChI=1S/C21H20BrN3O2/c22-15-6-7-20-18(10-15)19-12-24(14-23)9-8-21(19)25(20)11-16(26)13-27-17-4-2-1-3-5-17/h1-7,10,16,26H,8-9,11-13H2
InChIKeyLFSDAHIOIDRPLE-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.68
Rot. Bonds5

About 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile

8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile (PubChem CID 58065827) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile.

Molecular Properties

Compound Name8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile
PubChem CID58065827
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile
SMILESN#CN1CCc2c(c3cc(Br)ccc3n2CC(O)COc2ccccc2)C1
InChIInChI=1S/C21H20BrN3O2/c22-15-6-7-20-18(10-15)19-12-24(14-23)9-8-21(19)25(20)11-16(26)13-27-17-4-2-1-3-5-17/h1-7,10,16,26H,8-9,11-13H2
InChIKeyLFSDAHIOIDRPLE-UHFFFAOYSA-N
XLogP3.68
TPSA61.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 52916775
1-(3-bromo-6-isocyanocarbazol-9-yl)-3-(4-bromophenoxy)propan-2-ol
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6-bromo-3-(2-hydroxy-3-phenoxypropyl)quinazolin-4-one
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CID 92764423
1-(3-bromocarbazol-9-yl)-3-[4-(3-carbazol-9-yl-2-hydroxypropyl)piperazin-1-yl]propan-2-ol
CID 3098890
1-(4-benzylpiperazin-1-yl)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
CID 2851937
1-(6-bromonaphthalen-2-yl)oxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2949531
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CID 53352692
(2R)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 735579
(2S)-1-phenoxy-3-(4-phenylpiperazin-1-yl)propan-2-ol
CID 2062296
1-(4-bromophenoxy)-3-[2-(phenoxymethyl)benzimidazol-1-yl]propan-2-ol;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile?
The IUPAC name of 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile (CID 58065827) is 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile.
What is the SMILES notation for 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile?
The canonical SMILES for 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile is N#CN1CCc2c(c3cc(Br)ccc3n2CC(O)COc2ccccc2)C1.
What is the InChIKey of 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile?
The InChIKey is LFSDAHIOIDRPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c22-15-6-7-20-18(10-15)19-12-24(14-23)9-8-21(19)25(20)11-16(26)13-27-17-4-2-1-3-5-17/h1-7,10,16,26H,8-9,11-13H2.
What are the key properties of 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile?
8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile has a molecular weight of 426.31 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-5-(2-hydroxy-3-phenoxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carbonitrile is sourced from PubChem (CID 58065827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).