ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate

C19H17ClN2O3 — CID 70277265

IUPACethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3cccc(C)c3)c(N)c12
InChIInChI=1S/C19H17ClN2O3/c1-3-25-19(24)13-8-12(20)9-14-15(13)16(21)17(22-14)18(23)11-6-4-5-10(2)7-11/h4-9,22H,3,21H2,1-2H3
InChIKeyBKMCYRNJUQKJHZ-UHFFFAOYSA-N
MW356.81 g/mol
LogP4.12
Rot. Bonds4

About ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate

ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate (PubChem CID 70277265) has the molecular formula C19H17ClN2O3 and a molecular weight of 356.81 g/mol. Its IUPAC name is ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
PubChem CID70277265
Molecular FormulaC19H17ClN2O3
Molecular Weight356.81 g/mol
Exact Mass356.09
IUPAC Nameethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate
SMILESCCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3cccc(C)c3)c(N)c12
InChIInChI=1S/C19H17ClN2O3/c1-3-25-19(24)13-8-12(20)9-14-15(13)16(21)17(22-14)18(23)11-6-4-5-10(2)7-11/h4-9,22H,3,21H2,1-2H3
InChIKeyBKMCYRNJUQKJHZ-UHFFFAOYSA-N
XLogP4.12
TPSA85.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-amino-6-chloro-2-(pyridine-3-carbonyl)-1H-indole-4-carboxylate
CID 70281553
ethyl 3-amino-6-chloro-2-(5-chloro-2-nitrobenzoyl)-1H-indole-4-carboxylate
CID 70280022
ethyl 2-benzoyl-6-chloro-3-[(2-chloroacetyl)amino]-1H-indole-4-carboxylate
CID 70276506
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 3-amino-5-bromo-6-chloro-2-(6-methylpyridine-2-carbonyl)-1H-indole-4-carboxylate
CID 70279561
ethyl 3-[(benzylamino)methyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 10926924
3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 53401090
ethyl 7-chloro-1,3,4,5-tetrahydrobenzo[cd]indole-2-carboxylate
CID 18984729
ethyl 4-chloro-9H-carbazole-2-carboxylate
CID 59626415
(E)-2-(4-chlorophenyl)-3-(4,6-dichloro-2-ethoxycarbonyl-1H-indol-3-yl)prop-2-enoic acid
CID 22407036
bis(3-methylphenyl)methanone
CID 17848
ethyl 3-[1-[2-(aminomethyl)phenyl]ethyl]-4,6-dichloro-1H-indole-2-carboxylate
CID 174281477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate?
The IUPAC name of ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate (CID 70277265) is ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate?
The canonical SMILES for ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate is CCOC(=O)c1cc(Cl)cc2[nH]c(C(=O)c3cccc(C)c3)c(N)c12.
What is the InChIKey of ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate?
The InChIKey is BKMCYRNJUQKJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O3/c1-3-25-19(24)13-8-12(20)9-14-15(13)16(21)17(22-14)18(23)11-6-4-5-10(2)7-11/h4-9,22H,3,21H2,1-2H3.
What are the key properties of ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate?
ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate has a molecular weight of 356.81 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-6-chloro-2-(3-methylbenzoyl)-1H-indole-4-carboxylate is sourced from PubChem (CID 70277265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).