ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate

C22H16BrNO3 — CID 146459885

IUPACethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cccc2ccccc12
InChIInChI=1S/C22H16BrNO3/c1-2-27-22(26)20-19(17-12-14(23)10-11-18(17)24-20)21(25)16-9-5-7-13-6-3-4-8-15(13)16/h3-12,24H,2H2,1H3
InChIKeyNOWPXPWTNSFEFJ-UHFFFAOYSA-N
MW422.28 g/mol
LogP5.49
Rot. Bonds4

About ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate

ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate (PubChem CID 146459885) has the molecular formula C22H16BrNO3 and a molecular weight of 422.28 g/mol. Its IUPAC name is ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
PubChem CID146459885
Molecular FormulaC22H16BrNO3
Molecular Weight422.28 g/mol
Exact Mass421.03
IUPAC Nameethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate
SMILESCCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cccc2ccccc12
InChIInChI=1S/C22H16BrNO3/c1-2-27-22(26)20-19(17-12-14(23)10-11-18(17)24-20)21(25)16-9-5-7-13-6-3-4-8-15(13)16/h3-12,24H,2H2,1H3
InChIKeyNOWPXPWTNSFEFJ-UHFFFAOYSA-N
XLogP5.49
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.28
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-bromo-3-(4-hydroxy-3,5-dimethoxybenzoyl)-1H-indole-2-carboxylate
CID 162645750
ethyl 3-benzyl-5-bromo-1H-indole-2-carboxylate
CID 69486311
ethyl 3-(3-ethoxy-3-oxoprop-1-en-2-yl)-1H-indole-2-carboxylate
CID 13166911
ethyl 3-[2-[[anilino(methylsulfanyl)methylidene]amino]ethyl]-5-bromo-1H-indole-2-carboxylate
CID 23244768
ethyl 2-acetyl-1H-indole-3-carboxylate
CID 71162213
2-O-ethyl 3-O-methyl 5-fluoro-1H-indole-2,3-dicarboxylate
CID 138980470
ethyl 6-bromo-3-formyl-1H-indole-2-carboxylate
CID 4286839
methyl 5-bromo-3-(3,4,5-trimethoxybenzoyl)-1H-indole-2-carboxylate
CID 44597310
ethyl 9-bromo-1,2,3,6-tetrahydroazepino[4,5-b]indole-5-carboxylate
CID 66640350
anthracen-1-yl-(2-methyl-1H-indol-3-yl)methanone
CID 10065533
(2,4-dibromophenyl)-(2-methyl-1H-indol-3-yl)methanone
CID 107949694
ethyl (2R)-5-bromo-2-(5-bromo-2-ethoxycarbonyl-1H-indol-3-yl)-3-oxo-1H-indole-2-carboxylate
CID 139091252

Frequently Asked Questions

What is the IUPAC name of ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate (CID 146459885) is ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate is CCOC(=O)c1[nH]c2ccc(Br)cc2c1C(=O)c1cccc2ccccc12.
What is the InChIKey of ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate?
The InChIKey is NOWPXPWTNSFEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrNO3/c1-2-27-22(26)20-19(17-12-14(23)10-11-18(17)24-20)21(25)16-9-5-7-13-6-3-4-8-15(13)16/h3-12,24H,2H2,1H3.
What are the key properties of ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate?
ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate has a molecular weight of 422.28 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-bromo-3-(naphthalene-1-carbonyl)-1H-indole-2-carboxylate is sourced from PubChem (CID 146459885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).