3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid

C25H28N2O3 — CID 67883226

IUPAC3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESCOc1ccc(C2C=CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)C2)cc1
InChIInChI=1S/C25H28N2O3/c1-30-22-10-7-18(8-11-22)21-6-4-14-27(17-21)13-3-2-5-20-16-26-24-12-9-19(25(28)29)15-23(20)24/h4,6-12,15-16,21,26H,2-3,5,13-14,17H2,1H3,(H,28,29)
InChIKeyIUSPHTRAUIMIEW-UHFFFAOYSA-N
MW404.51 g/mol
LogP4.85
Rot. Bonds8

About 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid

3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid (PubChem CID 67883226) has the molecular formula C25H28N2O3 and a molecular weight of 404.51 g/mol. Its IUPAC name is 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
PubChem CID67883226
Molecular FormulaC25H28N2O3
Molecular Weight404.51 g/mol
Exact Mass404.21
IUPAC Name3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
SMILESCOc1ccc(C2C=CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)C2)cc1
InChIInChI=1S/C25H28N2O3/c1-30-22-10-7-18(8-11-22)21-6-4-14-27(17-21)13-3-2-5-20-16-26-24-12-9-19(25(28)29)15-23(20)24/h4,6-12,15-16,21,26H,2-3,5,13-14,17H2,1H3,(H,28,29)
InChIKeyIUSPHTRAUIMIEW-UHFFFAOYSA-N
XLogP4.85
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid with MolForge

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Related Compounds

3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[4-(3,6-dihydro-2H-pyridin-1-yl)butyl]-5-methoxy-1H-indole
CID 22364696
3-[5-(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentyl]-1H-indole
CID 70045088
3-[3-[4-(5-methoxy-1H-indol-2-yl)piperidin-1-yl]propyl]-1H-indole-5-carboxylic acid
CID 22364674
3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole
CID 70044868
methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate
CID 174284025
3-[4-[3-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-6-carboxamide
CID 67883158
3-[4-[3-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole
CID 70044157
3-[4-(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1H-indol-6-ol
CID 70044138
7-[4-(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)butyl]-5H-[1,3]dioxolo[4,5-f]indole
CID 70044975
3-[4-[3-(4-hydroxyphenyl)piperidin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19786740
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid (CID 67883226) is 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid is COc1ccc(C2C=CCN(CCCCc3c[nH]c4ccc(C(=O)O)cc34)C2)cc1.
What is the InChIKey of 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid?
The InChIKey is IUSPHTRAUIMIEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3/c1-30-22-10-7-18(8-11-22)21-6-4-14-27(17-21)13-3-2-5-20-16-26-24-12-9-19(25(28)29)15-23(20)24/h4,6-12,15-16,21,26H,2-3,5,13-14,17H2,1H3,(H,28,29).
What are the key properties of 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid?
3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid has a molecular weight of 404.51 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 67883226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).