methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate

C18H17ClN2O3 — CID 25180044

IUPACmethyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate
SMILESCOC(=O)c1cn(NCc2ccc(Cl)cc2)c2c(OC)cccc12
InChIInChI=1S/C18H17ClN2O3/c1-23-16-5-3-4-14-15(18(22)24-2)11-21(17(14)16)20-10-12-6-8-13(19)9-7-12/h3-9,11,20H,10H2,1-2H3
InChIKeyBKFUIEBAAPHDAK-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.83
Rot. Bonds5

About methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate

methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate (PubChem CID 25180044) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate
PubChem CID25180044
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Namemethyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate
SMILESCOC(=O)c1cn(NCc2ccc(Cl)cc2)c2c(OC)cccc12
InChIInChI=1S/C18H17ClN2O3/c1-23-16-5-3-4-14-15(18(22)24-2)11-21(17(14)16)20-10-12-6-8-13(19)9-7-12/h3-9,11,20H,10H2,1-2H3
InChIKeyBKFUIEBAAPHDAK-UHFFFAOYSA-N
XLogP3.83
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-chlorophenyl)methyl]-2,3-dimethoxybenzamide
CID 912340
N-[(4-chlorophenyl)methyl]-2-hydroxy-3-methoxybenzamide
CID 11748334
N-[(4-chlorophenyl)methyl]-2-[2-(2-methoxyphenyl)ethylamino]acetamide
CID 108998211
methyl 2-chloro-3-methoxybenzoate
CID 10262208
methyl 2-[3-(4-chlorophenyl)propyl]-6-methoxybenzoate
CID 46735303
1-[(4-chlorophenyl)methyl]-3-[2-methoxy-2-(2-methoxyphenyl)ethyl]urea
CID 90598282
N-[(4-chlorophenyl)methyl]-2-(3-fluoro-4-methoxyanilino)acetamide
CID 47064115
methyl 2-[[2-[(4-chlorophenyl)methylamino]-2-oxoacetyl]amino]benzoate
CID 108507696
N-[(3-chloro-4-fluorophenyl)methyl]-2,6-dimethoxybenzamide
CID 110784344
2-(4-chlorophenyl)-N-[2-[(3,4-dimethoxyphenyl)methylamino]-2-oxoethyl]acetamide
CID 112994111
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] 2-acetamido-4,5-dimethoxybenzoate
CID 41279748
2-(4-chlorophenyl)-N-[(2,3-dimethoxyphenyl)methyl]ethanamine;oxalic acid
CID 2850110

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate?
The IUPAC name of methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate (CID 25180044) is methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate?
The canonical SMILES for methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate is COC(=O)c1cn(NCc2ccc(Cl)cc2)c2c(OC)cccc12.
What is the InChIKey of methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate?
The InChIKey is BKFUIEBAAPHDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c1-23-16-5-3-4-14-15(18(22)24-2)11-21(17(14)16)20-10-12-6-8-13(19)9-7-12/h3-9,11,20H,10H2,1-2H3.
What are the key properties of methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate?
methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate has a molecular weight of 344.80 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-chlorophenyl)methylamino]-7-methoxyindole-3-carboxylate is sourced from PubChem (CID 25180044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).