(3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate

C16H13ClN2O2 — CID 107363378

IUPAC(3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate
SMILESNc1ccc2[nH]c(C(=O)OCc3cccc(Cl)c3)cc2c1
InChIInChI=1S/C16H13ClN2O2/c17-12-3-1-2-10(6-12)9-21-16(20)15-8-11-7-13(18)4-5-14(11)19-15/h1-8,19H,9,18H2
InChIKeyLRJBYGVLUDFJAW-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.76
Rot. Bonds3

About (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate

(3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate (PubChem CID 107363378) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate
PubChem CID107363378
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name(3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate
SMILESNc1ccc2[nH]c(C(=O)OCc3cccc(Cl)c3)cc2c1
InChIInChI=1S/C16H13ClN2O2/c17-12-3-1-2-10(6-12)9-21-16(20)15-8-11-7-13(18)4-5-14(11)19-15/h1-8,19H,9,18H2
InChIKeyLRJBYGVLUDFJAW-UHFFFAOYSA-N
XLogP3.76
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3-chlorophenyl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 61321352
(3-chlorophenyl)methyl 3-amino-1H-pyrazole-5-carboxylate
CID 65127067
(3-chlorophenyl)methyl 6-oxo-1H-pyridine-2-carboxylate
CID 24755074
cyclopropylmethyl 5-amino-1H-indole-2-carboxylate
CID 107363338
3,3-dimethylbutyl 5-amino-1H-indole-2-carboxylate
CID 107363380
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
2-propoxyethyl 5-amino-1H-indole-2-carboxylate
CID 107363371
argon;(3-chlorophenyl)methyl benzoate
CID 174492322
(3-chlorophenyl)methyl N-(4-aminophenyl)carbamate
CID 65126577
3-methylbutan-2-yl 5-amino-1H-indole-2-carboxylate
CID 107363382
(3-chlorophenyl)methyl 4-amino-5-methylthiophene-2-carboxylate
CID 61314686
3-(3-chlorophenyl)-1-(5-fluoro-1H-indol-2-yl)propan-1-one
CID 58125929

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate (CID 107363378) is (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate is Nc1ccc2[nH]c(C(=O)OCc3cccc(Cl)c3)cc2c1.
What is the InChIKey of (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate?
The InChIKey is LRJBYGVLUDFJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-12-3-1-2-10(6-12)9-21-16(20)15-8-11-7-13(18)4-5-14(11)19-15/h1-8,19H,9,18H2.
What are the key properties of (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate?
(3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate has a molecular weight of 300.75 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 5-amino-1H-indole-2-carboxylate is sourced from PubChem (CID 107363378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).