methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate

C36H30Cl4N4O5 — CID 158948846

IUPACmethyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(N)ccc2n1Cc1ccc(Cl)c(Cl)c1.COC(=O)c1cc2cc(NC(C)=O)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2N2O3.C17H14Cl2N2O2/c1-11(24)22-14-4-6-17-13(8-14)9-18(19(25)26-2)23(17)10-12-3-5-15(20)16(21)7-12;1-23-17(22)16-8-11-7-12(20)3-5-15(11)21(16)9-10-2-4-13(18)14(19)6-10/h3-9H,10H2,1-2H3,(H,22,24);2-8H,9,20H2,1H3
InChIKeyJLDXPCQCMLTKFK-UHFFFAOYSA-N
MW740.47 g/mol
LogP9.11
Rot. Bonds7

About methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate

methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate (PubChem CID 158948846) has the molecular formula C36H30Cl4N4O5 and a molecular weight of 740.47 g/mol. Its IUPAC name is methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
PubChem CID158948846
Molecular FormulaC36H30Cl4N4O5
Molecular Weight740.47 g/mol
Exact Mass738.10
IUPAC Namemethyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate
SMILESCOC(=O)c1cc2cc(N)ccc2n1Cc1ccc(Cl)c(Cl)c1.COC(=O)c1cc2cc(NC(C)=O)ccc2n1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H16Cl2N2O3.C17H14Cl2N2O2/c1-11(24)22-14-4-6-17-13(8-14)9-18(19(25)26-2)23(17)10-12-3-5-15(20)16(21)7-12;1-23-17(22)16-8-11-7-12(20)3-5-15(11)21(16)9-10-2-4-13(18)14(19)6-10/h3-9H,10H2,1-2H3,(H,22,24);2-8H,9,20H2,1H3
InChIKeyJLDXPCQCMLTKFK-UHFFFAOYSA-N
XLogP9.11
TPSA117.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.47
LogP ≤ 59.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate with MolForge

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Related Compounds

5-(carboxymethylamino)-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylic acid
CID 22310878
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-(trifluoromethyl)indole-2-carboxylate
CID 22310857
ethyl 1-[(3,4-dichlorophenyl)methyl]-5-pyrrolidin-1-ylindole-2-carboxylate
CID 22311013
5-amino-1-[(3-fluorophenyl)methyl]-N-(1-methylindol-5-yl)indole-2-carboxamide
CID 69130889
5-amino-1-benzyl-N-[4-(trifluoromethyl)phenyl]indole-2-carboxamide
CID 42808752
1-[(3,4-dichlorophenyl)methyl]-6-fluoro-5-methoxyindole-2-carboxylic acid
CID 141037211
ethyl 5-acetyloxy-1-[[4-chloro-3-(2-trimethylsilylethynyl)phenyl]methyl]indole-2-carboxylate
CID 22259369
N-[1-[(4-tert-butylphenyl)methyl]-2-(4-ethylpiperazine-1-carbonyl)indol-5-yl]acetamide
CID 91635112
5-[(2-chlorobenzoyl)amino]-1-[(4-fluorophenyl)methyl]-N-(2-methoxyethyl)indole-2-carboxamide
CID 83284031
5-acetamido-1-benzyl-N-[(2-methyloxolan-2-yl)methyl]indole-2-carboxamide
CID 83279407
ethyl 1-[[3-chloro-4-(trifluoromethoxy)phenyl]methyl]-5-hydroxyindole-2-carboxylate
CID 22259366
ethyl 5-acetyloxy-1-[(3-chlorophenyl)methyl]indole-2-carboxylate
CID 22718732

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The IUPAC name of methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate (CID 158948846) is methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate.
What is the SMILES notation for methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The canonical SMILES for methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate is COC(=O)c1cc2cc(N)ccc2n1Cc1ccc(Cl)c(Cl)c1.COC(=O)c1cc2cc(NC(C)=O)ccc2n1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
The InChIKey is JLDXPCQCMLTKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N2O3.C17H14Cl2N2O2/c1-11(24)22-14-4-6-17-13(8-14)9-18(19(25)26-2)23(17)10-12-3-5-15(20)16(21)7-12;1-23-17(22)16-8-11-7-12(20)3-5-15(11)21(16)9-10-2-4-13(18)14(19)6-10/h3-9H,10H2,1-2H3,(H,22,24);2-8H,9,20H2,1H3.
What are the key properties of methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate?
methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate has a molecular weight of 740.47 g/mol, XLogP of 9.11, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetamido-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate;methyl 5-amino-1-[(3,4-dichlorophenyl)methyl]indole-2-carboxylate is sourced from PubChem (CID 158948846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).