(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate

C53H42ClN3O4 — CID 160687430

IUPAC(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(c1)c(C(=O)c1ccccc1)cn2Cc1ccccc1.Nc1ccc2c(c1)c(C(=O)c1ccccc1)cn2Cc1ccccc1
InChIInChI=1S/C31H24ClNO3.C22H18N2O/c1-36-31(35)26-18-25(32)14-13-24(26)16-22-12-15-29-27(17-22)28(30(34)23-10-6-3-7-11-23)20-33(29)19-21-8-4-2-5-9-21;23-18-11-12-21-19(13-18)20(22(25)17-9-5-2-6-10-17)15-24(21)14-16-7-3-1-4-8-16/h2-15,17-18,20H,16,19H2,1H3;1-13,15H,14,23H2
InChIKeyROYHSOAJWLPSAU-UHFFFAOYSA-N
MW820.39 g/mol
LogP11.45
Rot. Bonds11

About (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate

(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate (PubChem CID 160687430) has the molecular formula C53H42ClN3O4 and a molecular weight of 820.39 g/mol. Its IUPAC name is (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate.

Molecular Properties

Compound Name(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate
PubChem CID160687430
Molecular FormulaC53H42ClN3O4
Molecular Weight820.39 g/mol
Exact Mass819.29
IUPAC Name(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Cc1ccc2c(c1)c(C(=O)c1ccccc1)cn2Cc1ccccc1.Nc1ccc2c(c1)c(C(=O)c1ccccc1)cn2Cc1ccccc1
InChIInChI=1S/C31H24ClNO3.C22H18N2O/c1-36-31(35)26-18-25(32)14-13-24(26)16-22-12-15-29-27(17-22)28(30(34)23-10-6-3-7-11-23)20-33(29)19-21-8-4-2-5-9-21;23-18-11-12-21-19(13-18)20(22(25)17-9-5-2-6-10-17)15-24(21)14-16-7-3-1-4-8-16/h2-15,17-18,20H,16,19H2,1H3;1-13,15H,14,23H2
InChIKeyROYHSOAJWLPSAU-UHFFFAOYSA-N
XLogP11.45
TPSA96.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.39
LogP ≤ 511.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-benzoyl-1-benzylindol-4-yl)amino]-5-chlorobenzoate
CID 90152699
1-benzylindol-5-amine;methyl 2-[(1-benzylindol-5-yl)methyl]-5-propan-2-ylbenzoate
CID 157422020
methyl 2-[[1-[(3-bromophenyl)methyl]indol-5-yl]methyl]-5-chlorobenzoate
CID 159752116
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoic acid;methyl 5-chloro-2-[(1-phenylindol-5-yl)methyl]benzoate
CID 158683680
2-[(1-benzylindol-5-yl)methyl]-5-chlorobenzoic acid
CID 157427353
4-(1-benzyl-5-chloroindol-3-yl)-4-hydroxybut-3-en-2-one
CID 74062179
5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoic acid;methyl 5-chloro-2-[[1-[(3-morpholin-4-ylphenyl)methyl]indol-5-yl]methyl]benzoate
CID 158596304
4-[3-(3-aminobenzoyl)-5-chloroindol-1-yl]butanoic acid
CID 19024836
methyl 5-amino-2-(2-phenylethyl)benzoate
CID 22321866
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
methyl 4-benzoyl-1-benzyl-6-chloro-2-oxoquinoline-3-carboxylate
CID 132536891

Frequently Asked Questions

What is the IUPAC name of (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate?
The IUPAC name of (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate (CID 160687430) is (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate.
What is the SMILES notation for (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate?
The canonical SMILES for (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1Cc1ccc2c(c1)c(C(=O)c1ccccc1)cn2Cc1ccccc1.Nc1ccc2c(c1)c(C(=O)c1ccccc1)cn2Cc1ccccc1.
What is the InChIKey of (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate?
The InChIKey is ROYHSOAJWLPSAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClNO3.C22H18N2O/c1-36-31(35)26-18-25(32)14-13-24(26)16-22-12-15-29-27(17-22)28(30(34)23-10-6-3-7-11-23)20-33(29)19-21-8-4-2-5-9-21;23-18-11-12-21-19(13-18)20(22(25)17-9-5-2-6-10-17)15-24(21)14-16-7-3-1-4-8-16/h2-15,17-18,20H,16,19H2,1H3;1-13,15H,14,23H2.
What are the key properties of (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate?
(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate has a molecular weight of 820.39 g/mol, XLogP of 11.45, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate is sourced from PubChem (CID 160687430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).