4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate

C37H36Br2N4O6 — CID 157276073

IUPAC4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2c(CNCc3ccc(OC)cc3)c[nH]c12.COc1ccc(CNCc2c[nH]c3c(C(=O)O)ccc(Br)c23)cc1
InChIInChI=1S/C19H19BrN2O3.C18H17BrN2O3/c1-24-14-5-3-12(4-6-14)9-21-10-13-11-22-18-15(19(23)25-2)7-8-16(20)17(13)18;1-24-13-4-2-11(3-5-13)8-20-9-12-10-21-17-14(18(22)23)6-7-15(19)16(12)17/h3-8,11,21-22H,9-10H2,1-2H3;2-7,10,20-21H,8-9H2,1H3,(H,22,23)
InChIKeyAZCRGGKBHRIPNL-UHFFFAOYSA-N
MW792.53 g/mol
LogP7.94
Rot. Bonds12

About 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate

4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate (PubChem CID 157276073) has the molecular formula C37H36Br2N4O6 and a molecular weight of 792.53 g/mol. Its IUPAC name is 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Name4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
PubChem CID157276073
Molecular FormulaC37H36Br2N4O6
Molecular Weight792.53 g/mol
Exact Mass790.10
IUPAC Name4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2c(CNCc3ccc(OC)cc3)c[nH]c12.COc1ccc(CNCc2c[nH]c3c(C(=O)O)ccc(Br)c23)cc1
InChIInChI=1S/C19H19BrN2O3.C18H17BrN2O3/c1-24-14-5-3-12(4-6-14)9-21-10-13-11-22-18-15(19(23)25-2)7-8-16(20)17(13)18;1-24-13-4-2-11(3-5-13)8-20-9-12-10-21-17-14(18(22)23)6-7-15(19)16(12)17/h3-8,11,21-22H,9-10H2,1-2H3;2-7,10,20-21H,8-9H2,1H3,(H,22,23)
InChIKeyAZCRGGKBHRIPNL-UHFFFAOYSA-N
XLogP7.94
TPSA137.70 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.53
LogP ≤ 57.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 6-bromo-5-(2'-hydroxybiphenyl-4-yl)-1H-indole-3-carboxylate
CID 86698726
4-bromo-3-(((4-methoxybenzyl)amino)methyl)-1H-indole-7-carboxylic acid
CID 117772843
methyl 4-bromo-3-(((4-methoxybenzyl)amino)methyl)-1H-indole-7-carboxylate
CID 117773096
4-Bromo-3-(((4-methoxybenzyl)amino)methyl)-1H-indole-7-carboxamide
CID 117773391
4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxamide;4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid
CID 157594884
methyl 6-bromo-5-[4-(2-hydroxyphenyl)phenyl]-1H-indole-3-carboxylate;methyl 6-bromo-5-iodo-1H-indole-3-carboxylate
CID 157778140
methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
CID 158951094
4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxamide;4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;3,4-dimethyl-1H-indole-7-carboxamide;3-[[(4-methoxyphenyl)methylamino]methyl]-4-methyl-1H-indole-7-carboxamide;methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
CID 159239639
6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carbaldehyde;6-fluoro-5-(4-methoxyphenyl)-1H-indole-3-carboxylic acid
CID 159563432
4-bromo-1H-indole-7-carboxylic acid;methyl 4-bromo-1H-indole-7-carboxylate
CID 159958339
(4E)-4-[(4-bromo-3-methylphenyl)-hydroxymethylidene]-5-(1H-indol-3-yl)-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,3-dione
CID 108695531

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate?
The IUPAC name of 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate (CID 157276073) is 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate.
What is the SMILES notation for 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate?
The canonical SMILES for 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate is COC(=O)c1ccc(Br)c2c(CNCc3ccc(OC)cc3)c[nH]c12.COc1ccc(CNCc2c[nH]c3c(C(=O)O)ccc(Br)c23)cc1.
What is the InChIKey of 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate?
The InChIKey is AZCRGGKBHRIPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3.C18H17BrN2O3/c1-24-14-5-3-12(4-6-14)9-21-10-13-11-22-18-15(19(23)25-2)7-8-16(20)17(13)18;1-24-13-4-2-11(3-5-13)8-20-9-12-10-21-17-14(18(22)23)6-7-15(19)16(12)17/h3-8,11,21-22H,9-10H2,1-2H3;2-7,10,20-21H,8-9H2,1H3,(H,22,23).
What are the key properties of 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate?
4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate has a molecular weight of 792.53 g/mol, XLogP of 7.94, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylic acid;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 157276073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).