ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate

C23H25BrN2O4 — CID 18344917

IUPACethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Br)c(CC(=O)NCCc3cccc(OC)c3)cc12
InChIInChI=1S/C23H25BrN2O4/c1-4-30-23(28)22-14(2)26-20-13-19(24)16(11-18(20)22)12-21(27)25-9-8-15-6-5-7-17(10-15)29-3/h5-7,10-11,13,26H,4,8-9,12H2,1-3H3,(H,25,27)
InChIKeyVUWRRRQYHXCTED-UHFFFAOYSA-N
MW473.37 g/mol
LogP4.33
Rot. Bonds8

About ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate

ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate (PubChem CID 18344917) has the molecular formula C23H25BrN2O4 and a molecular weight of 473.37 g/mol. Its IUPAC name is ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate
PubChem CID18344917
Molecular FormulaC23H25BrN2O4
Molecular Weight473.37 g/mol
Exact Mass472.10
IUPAC Nameethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2cc(Br)c(CC(=O)NCCc3cccc(OC)c3)cc12
InChIInChI=1S/C23H25BrN2O4/c1-4-30-23(28)22-14(2)26-20-13-19(24)16(11-18(20)22)12-21(27)25-9-8-15-6-5-7-17(10-15)29-3/h5-7,10-11,13,26H,4,8-9,12H2,1-3H3,(H,25,27)
InChIKeyVUWRRRQYHXCTED-UHFFFAOYSA-N
XLogP4.33
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.37
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate with MolForge

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Related Compounds

3-methoxy-N-[(2-methyl-1H-indol-5-yl)methyl]benzamide
CID 4549486
ethyl 6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 878538
6-bromo-N-[2-(diethylamino)ethyl]-5-methoxy-2-methyl-1-phenyl-1H-indole-3-carboxamide
CID 1875051
ethyl 6-bromo-2-[(dimethylamino)methyl]-5-methoxy-1-phenyl-1H-indole-3-carboxylate
CID 1035021
(S)-2-(2-Bromo-benzoylamino)-3-(5-methoxy-1H-indol-3-yl)-propionic acid
CID 44264648
(S)-2-(2-Bromo-5-methoxy-benzoylamino)-3-(1H-indol-3-yl)-propionic acid
CID 44305160
2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[2-(dimethylamino)ethyl]acetamide
CID 70682808
[1-(4-Bromophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-phenylmethanone
CID 164614806
Indole-3-carboxylic acid, 6-bromo-5-hydroxy-2-(morpholinomethyl)-1-(p-tolyl)-, ethyl ester, acetate (ester), hydrochloride
CID 55822
2-(4-bromophenyl)-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]acetamide
CID 2986096
2-[1-(4-bromobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-morpholin-4-ylethyl)acetamide
CID 70693351
Ethyl 1-[2-(acetylamino)ethyl]-6-bromo-5-methoxy-2-methyl-1H-indole-3-carboxylate
CID 633903

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate (CID 18344917) is ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate is CCOC(=O)c1c(C)[nH]c2cc(Br)c(CC(=O)NCCc3cccc(OC)c3)cc12.
What is the InChIKey of ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate?
The InChIKey is VUWRRRQYHXCTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O4/c1-4-30-23(28)22-14(2)26-20-13-19(24)16(11-18(20)22)12-21(27)25-9-8-15-6-5-7-17(10-15)29-3/h5-7,10-11,13,26H,4,8-9,12H2,1-3H3,(H,25,27).
What are the key properties of ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate?
ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate has a molecular weight of 473.37 g/mol, XLogP of 4.33, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-[2-[2-(3-methoxyphenyl)ethylamino]-2-oxoethyl]-2-methyl-1H-indole-3-carboxylate is sourced from PubChem (CID 18344917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).