ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate

C19H18Cl2N2O2 — CID 10926924

IUPACethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CNCc1ccccc1
InChIInChI=1S/C19H18Cl2N2O2/c1-2-25-19(24)18-14(11-22-10-12-6-4-3-5-7-12)17-15(21)8-13(20)9-16(17)23-18/h3-9,22-23H,2,10-11H2,1H3
InChIKeyGVAIIXUWLZCSIK-UHFFFAOYSA-N
MW377.27 g/mol
LogP4.94
Rot. Bonds6

About ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate

ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate (PubChem CID 10926924) has the molecular formula C19H18Cl2N2O2 and a molecular weight of 377.27 g/mol. Its IUPAC name is ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
PubChem CID10926924
Molecular FormulaC19H18Cl2N2O2
Molecular Weight377.27 g/mol
Exact Mass376.07
IUPAC Nameethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CNCc1ccccc1
InChIInChI=1S/C19H18Cl2N2O2/c1-2-25-19(24)18-14(11-22-10-12-6-4-3-5-7-12)17-15(21)8-13(20)9-16(17)23-18/h3-9,22-23H,2,10-11H2,1H3
InChIKeyGVAIIXUWLZCSIK-UHFFFAOYSA-N
XLogP4.94
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.27
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[2-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174286195
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate
CID 70276506
ethyl 4,6-dichloro-3-[1-(2-methoxyphenyl)ethyl]-1H-indole-2-carboxylate
CID 174282944
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
ethyl 4,6-dichloro-3-[[2,4-dioxo-3-(4-phenylmethoxyphenyl)imidazolidin-1-yl]methyl]-1H-indole-2-carboxylate
CID 54754059
ethyl 4,6-dichloro-3-(1,3-dioxolan-2-yl)-1H-indole-2-carboxylate
CID 170874265
ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477
ethyl 4,6-dichloro-3-[[2-(2-fluorophenyl)-2-oxoethyl]-methylamino]-1H-indole-2-carboxylate
CID 21460746
ethyl 5-[(benzylamino)methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53214097
4,6-dichloro-3-[(2-methylpropanoylamino)methyl]-1H-indole-2-carboxylic acid
CID 82214061
ethyl 4-[[(2-chlorophenyl)methylamino]methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 46737020

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate?
The IUPAC name of ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate (CID 10926924) is ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2cc(Cl)cc(Cl)c2c1CNCc1ccccc1.
What is the InChIKey of ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate?
The InChIKey is GVAIIXUWLZCSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N2O2/c1-2-25-19(24)18-14(11-22-10-12-6-4-3-5-7-12)17-15(21)8-13(20)9-16(17)23-18/h3-9,22-23H,2,10-11H2,1H3.
What are the key properties of ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate?
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate has a molecular weight of 377.27 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate is sourced from PubChem (CID 10926924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).