methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate

C14H16ClNO2 — CID 19438891

IUPACmethyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(CCCCCl)c[nH]c12
InChIInChI=1S/C14H16ClNO2/c1-18-14(17)12-7-4-6-11-10(5-2-3-8-15)9-16-13(11)12/h4,6-7,9,16H,2-3,5,8H2,1H3
InChIKeyZSMAUHHQPNQOTK-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.52
Rot. Bonds5

About methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate

methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate (PubChem CID 19438891) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
PubChem CID19438891
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Namemethyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate
SMILESCOC(=O)c1cccc2c(CCCCCl)c[nH]c12
InChIInChI=1S/C14H16ClNO2/c1-18-14(17)12-7-4-6-11-10(5-2-3-8-15)9-16-13(11)12/h4,6-7,9,16H,2-3,5,8H2,1H3
InChIKeyZSMAUHHQPNQOTK-UHFFFAOYSA-N
XLogP3.52
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(cyanomethyl)-1H-indole-7-carboxylate
CID 909098
methyl 3-bromo-4-oxo-1H-quinoline-8-carboxylate
CID 71711059
methyl 3-(2-chloropyrimidin-4-yl)-1H-indole-7-carboxylate
CID 155176377
16-(7-methoxy-1H-indol-3-yl)hexadecan-1-ol
CID 11429148
methyl 2-(6-chlorohexoxy)benzoate
CID 55053094
methyl 3-[(2R)-2-[[(2S)-2-hydroxy-2-pyridin-3-ylethyl]amino]propyl]-1H-indole-7-carboxylate
CID 69458822
methyl 3-(chloromethyl)-2-methoxybenzoate
CID 22615935
methyl 2-chloro-6-(3-chloropropyl)benzoate
CID 134649012
methyl N-[2-(7-bromo-1H-indol-3-yl)ethyl]carbamate
CID 25058616
methyl 3-(2-chloroacetyl)-1H-indole-4-carboxylate
CID 23374520
5-(7-methoxy-1H-indol-3-yl)pentan-1-amine
CID 96598611
methyl 3-[2-[4-[1-(7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl)cyclopropyl]anilino]ethyl]-1H-indole-7-carboxylate
CID 91385051

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate?
The IUPAC name of methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate (CID 19438891) is methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate?
The canonical SMILES for methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate is COC(=O)c1cccc2c(CCCCCl)c[nH]c12.
What is the InChIKey of methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate?
The InChIKey is ZSMAUHHQPNQOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-18-14(17)12-7-4-6-11-10(5-2-3-8-15)9-16-13(11)12/h4,6-7,9,16H,2-3,5,8H2,1H3.
What are the key properties of methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate?
methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate has a molecular weight of 265.74 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorobutyl)-1H-indole-7-carboxylate is sourced from PubChem (CID 19438891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).