2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

C24H29N3O — CID 118011538

IUPAC2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC=C(C)OC(C)(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccnc1
InChIInChI=1S/C24H29N3O/c1-17(2)28-24(4,19-7-6-11-25-14-19)16-27-22-9-8-18(3)13-20(22)21-15-26(5)12-10-23(21)27/h6-9,11,13-14H,1,10,12,15-16H2,2-5H3
InChIKeyVKVSCNGNPBNHSO-UHFFFAOYSA-N
MW375.52 g/mol
LogP4.80
Rot. Bonds5

About 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole

2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole (PubChem CID 118011538) has the molecular formula C24H29N3O and a molecular weight of 375.52 g/mol. Its IUPAC name is 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.

Molecular Properties

Compound Name2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
PubChem CID118011538
Molecular FormulaC24H29N3O
Molecular Weight375.52 g/mol
Exact Mass375.23
IUPAC Name2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole
SMILESC=C(C)OC(C)(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccnc1
InChIInChI=1S/C24H29N3O/c1-17(2)28-24(4,19-7-6-11-25-14-19)16-27-22-9-8-18(3)13-20(22)21-15-26(5)12-10-23(21)27/h6-9,11,13-14H,1,10,12,15-16H2,2-5H3
InChIKeyVKVSCNGNPBNHSO-UHFFFAOYSA-N
XLogP4.80
TPSA30.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The IUPAC name of 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) is 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole.
What is the SMILES notation for 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The canonical SMILES for 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is C=C(C)OC(C)(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1cccnc1.
What is the InChIKey of 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
The InChIKey is VKVSCNGNPBNHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O/c1-17(2)28-24(4,19-7-6-11-25-14-19)16-27-22-9-8-18(3)13-20(22)21-15-26(5)12-10-23(21)27/h6-9,11,13-14H,1,10,12,15-16H2,2-5H3.
What are the key properties of 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole?
2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole has a molecular weight of 375.52 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dimethyl-5-(2-prop-1-en-2-yloxy-2-pyridin-3-ylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole is sourced from PubChem (CID 118011538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).