6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide

C21H19BrClN3O3 — CID 129127157

IUPAC6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide
SMILESCOC(CNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12)OC
InChIInChI=1S/C21H19BrClN3O3/c1-28-18(29-2)10-24-21(27)19-14-5-3-12(22)9-16(14)26-20(19)17-8-11-7-13(23)4-6-15(11)25-17/h3-9,18,25-26H,10H2,1-2H3,(H,24,27)
InChIKeyVKJVHXBZCQDLDM-UHFFFAOYSA-N
MW476.76 g/mol
LogP5.08
Rot. Bonds6

About 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide

6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide (PubChem CID 129127157) has the molecular formula C21H19BrClN3O3 and a molecular weight of 476.76 g/mol. Its IUPAC name is 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide.

Molecular Properties

Compound Name6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide
PubChem CID129127157
Molecular FormulaC21H19BrClN3O3
Molecular Weight476.76 g/mol
Exact Mass475.03
IUPAC Name6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide
SMILESCOC(CNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12)OC
InChIInChI=1S/C21H19BrClN3O3/c1-28-18(29-2)10-24-21(27)19-14-5-3-12(22)9-16(14)26-20(19)17-8-11-7-13(23)4-6-15(11)25-17/h3-9,18,25-26H,10H2,1-2H3,(H,24,27)
InChIKeyVKJVHXBZCQDLDM-UHFFFAOYSA-N
XLogP5.08
TPSA79.14 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.76
LogP ≤ 55.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-bromo-N-[2-(tert-butylamino)ethyl]-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carboxamide
CID 129127234
3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate
CID 129127587
6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole
CID 129127438
N-(2-aminopropyl)-6-chloro-2-methyl-1H-indole-3-carboxamide
CID 110833712
N-[1-[6-bromo-2-(6-chloro-1H-indol-2-yl)-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydroxylamine
CID 140937067
4-bromo-N-(2,2-dimethoxyethyl)-2-fluorobenzamide
CID 61247809
5-bromo-N-(2,2-dimethoxyethyl)-2-hydroxybenzamide
CID 103602044
methyl 4-[[(5-chloro-1H-indole-2-carbonyl)amino]methyl]benzoate
CID 46559753
N-[(4-bromophenyl)methyl]-5-chloro-3-[(3,5-dimethylphenyl)-methoxyphosphoryl]-1H-indole-2-carboxamide
CID 15959029
5-chloro-N-[2-hydroxy-3-(2-methylpropoxy)propyl]-1H-indole-2-carboxamide
CID 111662774
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
2-methoxy-3-[(2-methyl-1H-indole-3-carbonyl)amino]propanoic acid
CID 106107981

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide?
The IUPAC name of 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide (CID 129127157) is 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide.
What is the SMILES notation for 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide?
The canonical SMILES for 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide is COC(CNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12)OC.
What is the InChIKey of 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide?
The InChIKey is VKJVHXBZCQDLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrClN3O3/c1-28-18(29-2)10-24-21(27)19-14-5-3-12(22)9-16(14)26-20(19)17-8-11-7-13(23)4-6-15(11)25-17/h3-9,18,25-26H,10H2,1-2H3,(H,24,27).
What are the key properties of 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide?
6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide has a molecular weight of 476.76 g/mol, XLogP of 5.08, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide is sourced from PubChem (CID 129127157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).