methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate

C19H17ClN2O3 — CID 155511003

IUPACmethyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate
SMILESCOC(=O)NCCc1c(C(=O)c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C19H17ClN2O3/c1-25-19(24)21-11-10-15-14-4-2-3-5-16(14)22-17(15)18(23)12-6-8-13(20)9-7-12/h2-9,22H,10-11H2,1H3,(H,21,24)
InChIKeyVHBWJOONLBEIKO-UHFFFAOYSA-N
MW356.81 g/mol
LogP3.95
Rot. Bonds5

About methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate

methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate (PubChem CID 155511003) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate
PubChem CID155511003
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Namemethyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate
SMILESCOC(=O)NCCc1c(C(=O)c2ccc(Cl)cc2)[nH]c2ccccc12
InChIInChI=1S/C19H17ClN2O3/c1-25-19(24)21-11-10-15-14-4-2-3-5-16(14)22-17(15)18(23)12-6-8-13(20)9-7-12/h2-9,22H,10-11H2,1H3,(H,21,24)
InChIKeyVHBWJOONLBEIKO-UHFFFAOYSA-N
XLogP3.95
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate?
The IUPAC name of methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate (CID 155511003) is methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate is COC(=O)NCCc1c(C(=O)c2ccc(Cl)cc2)[nH]c2ccccc12.
What is the InChIKey of methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate?
The InChIKey is VHBWJOONLBEIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-25-19(24)21-11-10-15-14-4-2-3-5-16(14)22-17(15)18(23)12-6-8-13(20)9-7-12/h2-9,22H,10-11H2,1H3,(H,21,24).
What are the key properties of methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate?
methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate has a molecular weight of 356.81 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[2-(4-chlorobenzoyl)-1H-indol-3-yl]ethyl]carbamate is sourced from PubChem (CID 155511003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).