methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate

C20H26N2O3 — CID 174284025

IUPACmethyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CC=CC(CO)C3)c2c1
InChIInChI=1S/C20H26N2O3/c1-25-20(24)16-7-8-19-18(11-16)17(12-21-19)6-2-3-9-22-10-4-5-15(13-22)14-23/h4-5,7-8,11-12,15,21,23H,2-3,6,9-10,13-14H2,1H3
InChIKeyWZAWGNBXRUCZGQ-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.76
Rot. Bonds7

About methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate

methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate (PubChem CID 174284025) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate
PubChem CID174284025
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Namemethyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate
SMILESCOC(=O)c1ccc2[nH]cc(CCCCN3CC=CC(CO)C3)c2c1
InChIInChI=1S/C20H26N2O3/c1-25-20(24)16-7-8-19-18(11-16)17(12-21-19)6-2-3-9-22-10-4-5-15(13-22)14-23/h4-5,7-8,11-12,15,21,23H,2-3,6,9-10,13-14H2,1H3
InChIKeyWZAWGNBXRUCZGQ-UHFFFAOYSA-N
XLogP2.76
TPSA65.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[3-(4-methoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 67883226
methyl 3-[4-(4-phenylpiperazin-1-yl)butyl]-1H-indole-5-carboxylate
CID 19936446
methyl 3-[4-[4-(2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 15859292
3-[4-(3,6-dihydro-2H-pyridin-1-yl)butyl]-5-methoxy-1H-indole
CID 22364696
methyl 3-[3-[4-(5-methoxypyrimidin-4-yl)piperazin-1-yl]propyl]-1H-indole-5-carboxylate
CID 15288323
methyl 3-[4-[4-(7-fluoro-2-oxochromen-4-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 21190447
methyl 3-[4-[4-(7-fluoro-2-oxochromen-6-yl)piperazin-1-yl]butyl]-1H-indole-5-carboxylate
CID 21190460
3-(3-piperazin-1-ylpropyl)-1H-indole-5-carboxylic acid
CID 83947210
3-[4-[3-(3,4-dimethoxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole
CID 70044868
3-[4-[3-(4-hydroxyphenyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-6-carboxamide
CID 67883158
3-[4-[4-(4-methoxyphenyl)piperazin-1-yl]butyl]-1H-indole-5-carboxylic acid
CID 19936429
3-[5-(3-phenyl-3,6-dihydro-2H-pyridin-1-yl)pentyl]-1H-indole
CID 70045088

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate?
The IUPAC name of methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate (CID 174284025) is methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate?
The canonical SMILES for methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate is COC(=O)c1ccc2[nH]cc(CCCCN3CC=CC(CO)C3)c2c1.
What is the InChIKey of methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate?
The InChIKey is WZAWGNBXRUCZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-25-20(24)16-7-8-19-18(11-16)17(12-21-19)6-2-3-9-22-10-4-5-15(13-22)14-23/h4-5,7-8,11-12,15,21,23H,2-3,6,9-10,13-14H2,1H3.
What are the key properties of methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate?
methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[3-(hydroxymethyl)-3,6-dihydro-2H-pyridin-1-yl]butyl]-1H-indole-5-carboxylate is sourced from PubChem (CID 174284025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).