(E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid

C24H27N3O3 — CID 90042707

IUPAC(E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid
SMILESCc1ccc2c(c1)c1c(n2CC(OC/C=C/C(=O)O)c2ccncc2)CCN(C)C1
InChIInChI=1S/C24H27N3O3/c1-17-5-6-21-19(14-17)20-15-26(2)12-9-22(20)27(21)16-23(18-7-10-25-11-8-18)30-13-3-4-24(28)29/h3-8,10-11,14,23H,9,12-13,15-16H2,1-2H3,(H,28,29)/b4-3+
InChIKeyJUZRFENMPGOCMW-ONEGZZNKSA-N
MW405.50 g/mol
LogP3.73
Rot. Bonds7

About (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid

(E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid (PubChem CID 90042707) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid
PubChem CID90042707
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name(E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid
SMILESCc1ccc2c(c1)c1c(n2CC(OC/C=C/C(=O)O)c2ccncc2)CCN(C)C1
InChIInChI=1S/C24H27N3O3/c1-17-5-6-21-19(14-17)20-15-26(2)12-9-22(20)27(21)16-23(18-7-10-25-11-8-18)30-13-3-4-24(28)29/h3-8,10-11,14,23H,9,12-13,15-16H2,1-2H3,(H,28,29)/b4-3+
InChIKeyJUZRFENMPGOCMW-ONEGZZNKSA-N
XLogP3.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid?
The IUPAC name of (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid (CID 90042707) is (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid.
What is the SMILES notation for (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid?
The canonical SMILES for (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid is Cc1ccc2c(c1)c1c(n2CC(OC/C=C/C(=O)O)c2ccncc2)CCN(C)C1.
What is the InChIKey of (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid?
The InChIKey is JUZRFENMPGOCMW-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-17-5-6-21-19(14-17)20-15-26(2)12-9-22(20)27(21)16-23(18-7-10-25-11-8-18)30-13-3-4-24(28)29/h3-8,10-11,14,23H,9,12-13,15-16H2,1-2H3,(H,28,29)/b4-3+.
What are the key properties of (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid?
(E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid has a molecular weight of 405.50 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid is sourced from PubChem (CID 90042707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).