ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate

C19H24BrNO2 — CID 69418873

IUPACethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
SMILESCCCCC1(C(=O)OCC)CCc2c1[nH]c1c(C)ccc(Br)c21
InChIInChI=1S/C19H24BrNO2/c1-4-6-10-19(18(22)23-5-2)11-9-13-15-14(20)8-7-12(3)16(15)21-17(13)19/h7-8,21H,4-6,9-11H2,1-3H3
InChIKeyFCNYZYXVIIWERO-UHFFFAOYSA-N
MW378.31 g/mol
LogP5.18
Rot. Bonds5

About ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate

ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate (PubChem CID 69418873) has the molecular formula C19H24BrNO2 and a molecular weight of 378.31 g/mol. Its IUPAC name is ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
PubChem CID69418873
Molecular FormulaC19H24BrNO2
Molecular Weight378.31 g/mol
Exact Mass377.10
IUPAC Nameethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
SMILESCCCCC1(C(=O)OCC)CCc2c1[nH]c1c(C)ccc(Br)c21
InChIInChI=1S/C19H24BrNO2/c1-4-6-10-19(18(22)23-5-2)11-9-13-15-14(20)8-7-12(3)16(15)21-17(13)19/h7-8,21H,4-6,9-11H2,1-3H3
InChIKeyFCNYZYXVIIWERO-UHFFFAOYSA-N
XLogP5.18
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.31
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

8-bromo-1-ethoxycarbonyl-5-methyl-3-propyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylic acid
CID 91572118
ethyl 8-cyano-5-fluoro-3-prop-2-enyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate
CID 69420216
(5,8-dibromo-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91370834
[1-butyl-8-methyl-5-(trifluoromethyl)-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl] acetate
CID 91411087
ethyl 1-octyl-2-oxocyclopentane-1-carboxylate
CID 14921673
(5-bromo-1-butyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 90723696
(5-chloro-8-methyl-1-propyl-4,9-dihydro-3H-pyrano[3,4-b]indol-1-yl) acetate
CID 91041383
ethyl (1S,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate
CID 40535436
ethyl (1R,2Z)-1-butyl-2-(carbamoylhydrazinylidene)cyclopentane-1-carboxylate
CID 40535466
ethyl 2,5,8-trimethyl-3,4-dihydrochromene-2-carboxylate
CID 102113586
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
ethyl 2-pentyl-5-phenyl-3,4-dihydropyrrole-2-carboxylate
CID 10946113

Frequently Asked Questions

What is the IUPAC name of ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate?
The IUPAC name of ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate (CID 69418873) is ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate.
What is the SMILES notation for ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate?
The canonical SMILES for ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate is CCCCC1(C(=O)OCC)CCc2c1[nH]c1c(C)ccc(Br)c21.
What is the InChIKey of ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate?
The InChIKey is FCNYZYXVIIWERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrNO2/c1-4-6-10-19(18(22)23-5-2)11-9-13-15-14(20)8-7-12(3)16(15)21-17(13)19/h7-8,21H,4-6,9-11H2,1-3H3.
What are the key properties of ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate?
ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate has a molecular weight of 378.31 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-bromo-3-butyl-5-methyl-2,4-dihydro-1H-cyclopenta[b]indole-3-carboxylate is sourced from PubChem (CID 69418873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).