(2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol

C21H28N2O2 — CID 93135701

IUPAC(2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN1CCc2c(c3ccccc3n2CC2CC2)C1
InChIInChI=1S/C21H28N2O2/c1-2-11-25-15-17(24)13-22-10-9-21-19(14-22)18-5-3-4-6-20(18)23(21)12-16-7-8-16/h2-6,16-17,24H,1,7-15H2/t17-/m1/s1
InChIKeyWLQNWUQOUIMIHC-QGZVFWFLSA-N
MW340.47 g/mol
LogP2.97
Rot. Bonds8

About (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol

(2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol (PubChem CID 93135701) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol.

Molecular Properties

Compound Name(2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol
PubChem CID93135701
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC Name(2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol
SMILESC=CCOC[C@H](O)CN1CCc2c(c3ccccc3n2CC2CC2)C1
InChIInChI=1S/C21H28N2O2/c1-2-11-25-15-17(24)13-22-10-9-21-19(14-22)18-5-3-4-6-20(18)23(21)12-16-7-8-16/h2-6,16-17,24H,1,7-15H2/t17-/m1/s1
InChIKeyWLQNWUQOUIMIHC-QGZVFWFLSA-N
XLogP2.97
TPSA37.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 42695040
1-[4-(2-hydroxy-3-prop-2-enoxypropyl)-1,4-diazepan-1-yl]-3-prop-2-enoxypropan-2-ol
CID 86764691
(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 29132325
5-(cyclopropylmethyl)-N-(3-ethylphenyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxamide
CID 42695129
5-(cyclopentylmethyl)-1,2,3,4-tetrahydropyrido[4,3-b]indole
CID 156776177
1-ethoxy-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propan-2-ol
CID 63933575
2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 141304369
5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylic acid
CID 175148722
2-(3-ethoxy-2-hydroxypropyl)-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559511
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 18593538
1-morpholin-4-yl-3-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-2-ol
CID 3131870
1-[4-(2,4-dimethylphenyl)piperazin-1-yl]-3-prop-2-enoxypropan-2-ol
CID 74224304

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol?
The IUPAC name of (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol (CID 93135701) is (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol.
What is the SMILES notation for (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol?
The canonical SMILES for (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol is C=CCOC[C@H](O)CN1CCc2c(c3ccccc3n2CC2CC2)C1.
What is the InChIKey of (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol?
The InChIKey is WLQNWUQOUIMIHC-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-2-11-25-15-17(24)13-22-10-9-21-19(14-22)18-5-3-4-6-20(18)23(21)12-16-7-8-16/h2-6,16-17,24H,1,7-15H2/t17-/m1/s1.
What are the key properties of (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol?
(2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol has a molecular weight of 340.47 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[5-(cyclopropylmethyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl]-3-prop-2-enoxypropan-2-ol is sourced from PubChem (CID 93135701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).