[5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate

C28H28BrNO3 — CID 175264593

IUPAC[5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate
SMILESCC(C)c1ccc(Cn2cc(C(=O)c3ccccc3)c3cc(Br)ccc32)cc1.CCOC=O
InChIInChI=1S/C25H22BrNO.C3H6O2/c1-17(2)19-10-8-18(9-11-19)15-27-16-23(22-14-21(26)12-13-24(22)27)25(28)20-6-4-3-5-7-20;1-2-5-3-4/h3-14,16-17H,15H2,1-2H3;3H,2H2,1H3
InChIKeyKZMISGFBXZUALO-UHFFFAOYSA-N
MW506.44 g/mol
LogP6.99
Rot. Bonds7

About [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate

[5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate (PubChem CID 175264593) has the molecular formula C28H28BrNO3 and a molecular weight of 506.44 g/mol. Its IUPAC name is [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate.

Molecular Properties

Compound Name[5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate
PubChem CID175264593
Molecular FormulaC28H28BrNO3
Molecular Weight506.44 g/mol
Exact Mass505.13
IUPAC Name[5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate
SMILESCC(C)c1ccc(Cn2cc(C(=O)c3ccccc3)c3cc(Br)ccc32)cc1.CCOC=O
InChIInChI=1S/C25H22BrNO.C3H6O2/c1-17(2)19-10-8-18(9-11-19)15-27-16-23(22-14-21(26)12-13-24(22)27)25(28)20-6-4-3-5-7-20;1-2-5-3-4/h3-14,16-17H,15H2,1-2H3;3H,2H2,1H3
InChIKeyKZMISGFBXZUALO-UHFFFAOYSA-N
XLogP6.99
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.44
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5-bromo-1-ethylindol-3-yl)-(4-chlorophenyl)methanone
CID 15312697
1-[5-bromo-1-[(4-methylphenyl)methyl]indol-3-yl]ethanone
CID 83526142
1-[5-bromo-1-[(4-chlorophenyl)methyl]indol-3-yl]pentan-1-one
CID 11047765
1-benzyl-5-chloroindole-3-carboxylic acid
CID 10565097
[1-[(4-fluorophenyl)methyl]indol-3-yl]-phenylmethanone
CID 963177
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
2-[5-bromo-1-[(4-phenylphenyl)methyl]indol-3-yl]acetic acid
CID 25106855
2-[[5-bromo-1-[(4-bromophenyl)methyl]indol-3-yl]methylidene]indene-1,3-dione
CID 126129311
ethyl (2S)-2-[(3S)-1-benzyl-3-(1-benzyl-5-bromoindol-3-yl)-2-oxoindol-3-yl]-2-hydroxyacetate
CID 134948131
(5-amino-1-benzylindol-3-yl)-phenylmethanone;methyl 2-[(3-benzoyl-1-benzylindol-5-yl)methyl]-5-chlorobenzoate
CID 160687430
4-[(6-bromo-3-propan-2-ylindol-1-yl)methyl]benzoic acid
CID 171714095
ethyl 3-benzoyl-1-ethylindole-5-carboxylate
CID 170857423

Frequently Asked Questions

What is the IUPAC name of [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate?
The IUPAC name of [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate (CID 175264593) is [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate.
What is the SMILES notation for [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate?
The canonical SMILES for [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate is CC(C)c1ccc(Cn2cc(C(=O)c3ccccc3)c3cc(Br)ccc32)cc1.CCOC=O.
What is the InChIKey of [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate?
The InChIKey is KZMISGFBXZUALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrNO.C3H6O2/c1-17(2)19-10-8-18(9-11-19)15-27-16-23(22-14-21(26)12-13-24(22)27)25(28)20-6-4-3-5-7-20;1-2-5-3-4/h3-14,16-17H,15H2,1-2H3;3H,2H2,1H3.
What are the key properties of [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate?
[5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate has a molecular weight of 506.44 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-1-[(4-propan-2-ylphenyl)methyl]indol-3-yl]-phenylmethanone;ethyl formate is sourced from PubChem (CID 175264593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).