ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate

C24H29N3O2 — CID 50942817

IUPACethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccncc1
InChIInChI=1S/C24H29N3O2/c1-4-29-24(28)14-19(18-7-10-25-11-8-18)15-27-22-6-5-17(2)13-20(22)21-16-26(3)12-9-23(21)27/h5-8,10-11,13,19H,4,9,12,14-16H2,1-3H3
InChIKeyMUROOXXUIWWLQQ-UHFFFAOYSA-N
MW391.52 g/mol
LogP4.07
Rot. Bonds6

About ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate

ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate (PubChem CID 50942817) has the molecular formula C24H29N3O2 and a molecular weight of 391.52 g/mol. Its IUPAC name is ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate.

Molecular Properties

Compound Nameethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate
PubChem CID50942817
Molecular FormulaC24H29N3O2
Molecular Weight391.52 g/mol
Exact Mass391.23
IUPAC Nameethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate
SMILESCCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccncc1
InChIInChI=1S/C24H29N3O2/c1-4-29-24(28)14-19(18-7-10-25-11-8-18)15-27-22-6-5-17(2)13-20(22)21-16-26(3)12-9-23(21)27/h5-8,10-11,13,19H,4,9,12,14-16H2,1-3H3
InChIKeyMUROOXXUIWWLQQ-UHFFFAOYSA-N
XLogP4.07
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate?
The IUPAC name of ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate (CID 50942817) is ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate.
What is the SMILES notation for ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate?
The canonical SMILES for ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate is CCOC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccncc1.
What is the InChIKey of ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate?
The InChIKey is MUROOXXUIWWLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O2/c1-4-29-24(28)14-19(18-7-10-25-11-8-18)15-27-22-6-5-17(2)13-20(22)21-16-26(3)12-9-23(21)27/h5-8,10-11,13,19H,4,9,12,14-16H2,1-3H3.
What are the key properties of ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate?
ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate has a molecular weight of 391.52 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyridin-4-ylbutanoate is sourced from PubChem (CID 50942817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).