ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate

C23H31BrN2O5 — CID 170076272

IUPACethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CNC(=O)OC(C)(C)C)n(C)c2cc(Br)c(OC3CCCC3)cc12
InChIInChI=1S/C23H31BrN2O5/c1-6-29-21(27)20-15-11-19(30-14-9-7-8-10-14)16(24)12-17(15)26(5)18(20)13-25-22(28)31-23(2,3)4/h11-12,14H,6-10,13H2,1-5H3,(H,25,28)
InChIKeyQPZLTYRPDYKZBM-UHFFFAOYSA-N
MW495.41 g/mol
LogP5.46
Rot. Bonds6

About ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate

ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate (PubChem CID 170076272) has the molecular formula C23H31BrN2O5 and a molecular weight of 495.41 g/mol. Its IUPAC name is ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate
PubChem CID170076272
Molecular FormulaC23H31BrN2O5
Molecular Weight495.41 g/mol
Exact Mass494.14
IUPAC Nameethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate
SMILESCCOC(=O)c1c(CNC(=O)OC(C)(C)C)n(C)c2cc(Br)c(OC3CCCC3)cc12
InChIInChI=1S/C23H31BrN2O5/c1-6-29-21(27)20-15-11-19(30-14-9-7-8-10-14)16(24)12-17(15)26(5)18(20)13-25-22(28)31-23(2,3)4/h11-12,14H,6-10,13H2,1-5H3,(H,25,28)
InChIKeyQPZLTYRPDYKZBM-UHFFFAOYSA-N
XLogP5.46
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.41
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate with MolForge

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Related Compounds

ethyl 6-bromo-2-[(4-fluorophenyl)sulfanylmethyl]-1-methyl-5-pyrrolidin-3-yloxyindole-3-carboxylate
CID 177344406
methyl 6-bromo-2-[(cyclohexylamino)methyl]-5-methoxy-1-methylindole-3-carboxylate;hydrochloride
CID 126478465
ethyl 6-bromo-5-methoxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 1124516
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-dimethylazanium
CID 3261306
(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl-diethylazanium
CID 6962473
ethyl 5-acetyloxy-6-bromo-2-[(4-fluorophenyl)methyl]-1-methylindole-3-carboxylate
CID 141375115
ethyl 6-bromo-2-(3-bromopropyl)-1-methyl-5-phenylmethoxyindole-3-carboxylate
CID 91800373
ethyl 6-bromo-2-[(4-fluorophenyl)methyl]-5-hydroxy-1-methylindole-3-carboxylate
CID 141375125
ethyl 1,4-dimethyl-7-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dioxoquinoxaline-6-carboxylate
CID 156537612
tert-butyl N-[[4-butoxy-6-cyclopentyloxy-2-(2,2-dimethylpropyl)-1-oxoisoquinolin-3-yl]methyl]carbamate
CID 22175967
ethyl 1-(3-hydroxypropyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazole-4-carboxylate
CID 103121149
benzyl-[(6-bromo-3-ethoxycarbonyl-5-hydroxy-1-methylindol-2-yl)methyl]azanium
CID 2265304

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate?
The IUPAC name of ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate (CID 170076272) is ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate is CCOC(=O)c1c(CNC(=O)OC(C)(C)C)n(C)c2cc(Br)c(OC3CCCC3)cc12.
What is the InChIKey of ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate?
The InChIKey is QPZLTYRPDYKZBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrN2O5/c1-6-29-21(27)20-15-11-19(30-14-9-7-8-10-14)16(24)12-17(15)26(5)18(20)13-25-22(28)31-23(2,3)4/h11-12,14H,6-10,13H2,1-5H3,(H,25,28).
What are the key properties of ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate?
ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate has a molecular weight of 495.41 g/mol, XLogP of 5.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-5-cyclopentyloxy-1-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]indole-3-carboxylate is sourced from PubChem (CID 170076272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).