3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

C26H33N3O4 — CID 163965159

IUPAC3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
SMILESCCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3C=CC=CC3)ccc2n1C
InChIInChI=1S/C26H33N3O4/c1-3-32-14-7-15-33-26(31)23-17-19-16-20(10-11-22(19)29(23)2)28-25(30)24-21(12-13-27-24)18-8-5-4-6-9-18/h4-6,8,10-11,16-18,21,24,27H,3,7,9,12-15H2,1-2H3,(H,28,30)/t18?,21-,24-/m0/s1
InChIKeySLAYLCRZDALHND-ZCAYSAGXSA-N
MW451.57 g/mol
LogP3.81
Rot. Bonds9

About 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate

3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (PubChem CID 163965159) has the molecular formula C26H33N3O4 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.

Molecular Properties

Compound Name3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
PubChem CID163965159
Molecular FormulaC26H33N3O4
Molecular Weight451.57 g/mol
Exact Mass451.25
IUPAC Name3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
SMILESCCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3C=CC=CC3)ccc2n1C
InChIInChI=1S/C26H33N3O4/c1-3-32-14-7-15-33-26(31)23-17-19-16-20(10-11-22(19)29(23)2)28-25(30)24-21(12-13-27-24)18-8-5-4-6-9-18/h4-6,8,10-11,16-18,21,24,27H,3,7,9,12-15H2,1-2H3,(H,28,30)/t18?,21-,24-/m0/s1
InChIKeySLAYLCRZDALHND-ZCAYSAGXSA-N
XLogP3.81
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-methyl-5-[[(2S,3S)-3-phenylpyrrolidine-2-carbonyl]amino]indole-2-carboxylate
CID 118089034
3-ethoxypropyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
CID 118088952
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
ethyl 5-[[(2S,3S)-3-(4-methoxycyclohexyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate
CID 118100727
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
ethyl 1-methyl-5-[2-oxo-2-[(2S,3S)-3-phenylpyrrolidin-2-yl]ethyl]indole-2-carboxylate
CID 152941788
ethyl 5-[(4-amino-1-ethylpiperidine-4-carbonyl)amino]-1-methylindole-2-carboxylate
CID 21105278
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
ethyl 5-amino-1-methylindole-2-carboxylate;ethyl 5-[[4-(cyclopropylmethoxy)benzoyl]amino]-1-methylindole-2-carboxylate
CID 161003594
ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
CID 118247308
5-(cyclobutanecarbonylamino)-1-methyl-N-(2-methylpropyl)indole-2-carboxamide
CID 83280459

Frequently Asked Questions

What is the IUPAC name of 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The IUPAC name of 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate (CID 163965159) is 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate.
What is the SMILES notation for 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The canonical SMILES for 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is CCOCCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCC[C@H]3C3C=CC=CC3)ccc2n1C.
What is the InChIKey of 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
The InChIKey is SLAYLCRZDALHND-ZCAYSAGXSA-N. The full InChI is InChI=1S/C26H33N3O4/c1-3-32-14-7-15-33-26(31)23-17-19-16-20(10-11-22(19)29(23)2)28-25(30)24-21(12-13-27-24)18-8-5-4-6-9-18/h4-6,8,10-11,16-18,21,24,27H,3,7,9,12-15H2,1-2H3,(H,28,30)/t18?,21-,24-/m0/s1.
What are the key properties of 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate?
3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate has a molecular weight of 451.57 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxypropyl 5-[[(2S,3S)-3-cyclohexa-2,4-dien-1-ylpyrrolidine-2-carbonyl]amino]-1-methylindole-2-carboxylate is sourced from PubChem (CID 163965159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).