3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide

C20H20BrN3O5 — CID 46490443

IUPAC3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(CCNC(=O)c2c(Br)c3ccccc3n2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H20BrN3O5/c1-23-14-7-5-4-6-13(14)18(21)19(23)20(25)22-9-8-12-10-16(28-2)17(29-3)11-15(12)24(26)27/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)
InChIKeyKKZYXNDVCASKRV-UHFFFAOYSA-N
MW462.30 g/mol
LogP3.84
Rot. Bonds7

About 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide

3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide (PubChem CID 46490443) has the molecular formula C20H20BrN3O5 and a molecular weight of 462.30 g/mol. Its IUPAC name is 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide
PubChem CID46490443
Molecular FormulaC20H20BrN3O5
Molecular Weight462.30 g/mol
Exact Mass461.06
IUPAC Name3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide
SMILESCOc1cc(CCNC(=O)c2c(Br)c3ccccc3n2C)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C20H20BrN3O5/c1-23-14-7-5-4-6-13(14)18(21)19(23)20(25)22-9-8-12-10-16(28-2)17(29-3)11-15(12)24(26)27/h4-7,10-11H,8-9H2,1-3H3,(H,22,25)
InChIKeyKKZYXNDVCASKRV-UHFFFAOYSA-N
XLogP3.84
TPSA95.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.30
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-methylindole-2-carboxamide
CID 46435379
3-bromo-1-methyl-N-[2-(2-methylphenyl)ethyl]indole-2-carboxamide
CID 55662850
2-(2-chlorophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]acetamide
CID 24517004
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2,2-diphenylacetamide
CID 46637806
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 17440543
3-amino-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 119274215
(E)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-naphthalen-1-ylprop-2-enamide
CID 24617380
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-2-methylbutanamide
CID 24622437
3-(2-aminophenyl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide;hydrochloride
CID 120608355
2-(4-bromophenoxy)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]propanamide
CID 24517031

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide?
The IUPAC name of 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide (CID 46490443) is 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide.
What is the SMILES notation for 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide?
The canonical SMILES for 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide is COc1cc(CCNC(=O)c2c(Br)c3ccccc3n2C)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide?
The InChIKey is KKZYXNDVCASKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O5/c1-23-14-7-5-4-6-13(14)18(21)19(23)20(25)22-9-8-12-10-16(28-2)17(29-3)11-15(12)24(26)27/h4-7,10-11H,8-9H2,1-3H3,(H,22,25).
What are the key properties of 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide?
3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide has a molecular weight of 462.30 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-1-methylindole-2-carboxamide is sourced from PubChem (CID 46490443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).