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

C30H27Br2N3O6 — CID 158951094

IUPACmethyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2c(C=O)c[nH]c12.COC(=O)c1ccc(Br)c2c(CNCc3ccc(OC)cc3)c[nH]c12
InChIInChI=1S/C19H19BrN2O3.C11H8BrNO3/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;1-16-11(15)7-2-3-8(12)9-6(5-14)4-13-10(7)9/h3-8,11,21-22H,9-10H2,1-2H3;2-5,13H,1H3
InChIKeyJLKYOGKHDXMHPH-UHFFFAOYSA-N
MW685.37 g/mol
LogP6.54
Rot. Bonds8

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

methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate (PubChem CID 158951094) has the molecular formula C30H27Br2N3O6 and a molecular weight of 685.37 g/mol. Its IUPAC name is methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
PubChem CID158951094
Molecular FormulaC30H27Br2N3O6
Molecular Weight685.37 g/mol
Exact Mass683.03
IUPAC Namemethyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2c(C=O)c[nH]c12.COC(=O)c1ccc(Br)c2c(CNCc3ccc(OC)cc3)c[nH]c12
InChIInChI=1S/C19H19BrN2O3.C11H8BrNO3/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;1-16-11(15)7-2-3-8(12)9-6(5-14)4-13-10(7)9/h3-8,11,21-22H,9-10H2,1-2H3;2-5,13H,1H3
InChIKeyJLKYOGKHDXMHPH-UHFFFAOYSA-N
XLogP6.54
TPSA122.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.37
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-bromo-3-[2-ethoxy-1-(4-methoxyanilino)-2-oxoethyl]-1H-indole-5-carboxylate
CID 135055465
6-bromo-5-(6-methoxy-3,4-dihydro-isoquinoline-1-ylmethyl)-2-methyl-1H-indole-3-carboxylic acid ethyl ester
CID 11340023
ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate
CID 18344917
(6-bromo-1H-indol-3-yl)-(4-methoxyphenyl)methanone
CID 62045022
4-Bromo-1-(4-methoxybenzyl)-1H-indol-3-carboaldehyde
CID 86700761
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-2-(2-methoxy-3-pyridinyl)-1H-indole-7-carboxamide
CID 117773437
methyl 4-bromo-3-formyl-1H-indole-7-carboxylate
CID 117773652
4-(ethenylamino)butyl 4-bromo-6-methoxy-1H-indole-3-carboxylate
CID 129236444
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

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate?
The IUPAC name of methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate (CID 158951094) is methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate.
What is the SMILES notation for methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate?
The canonical SMILES for methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate is COC(=O)c1ccc(Br)c2c(C=O)c[nH]c12.COC(=O)c1ccc(Br)c2c(CNCc3ccc(OC)cc3)c[nH]c12.
What is the InChIKey of methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate?
The InChIKey is JLKYOGKHDXMHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN2O3.C11H8BrNO3/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;1-16-11(15)7-2-3-8(12)9-6(5-14)4-13-10(7)9/h3-8,11,21-22H,9-10H2,1-2H3;2-5,13H,1H3.
What are the key properties of methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate?
methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate has a molecular weight of 685.37 g/mol, XLogP of 6.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-3-formyl-1H-indole-7-carboxylate;methyl 4-bromo-3-[[(4-methoxyphenyl)methylamino]methyl]-1H-indole-7-carboxylate is sourced from PubChem (CID 158951094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).