ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

C22H29N3O3 — CID 126493458

IUPACethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCCC3C3CCCCC3)ccc2[nH]1
InChIInChI=1S/C22H29N3O3/c1-2-28-22(27)19-13-15-12-16(8-9-18(15)25-19)24-21(26)20-17(10-11-23-20)14-6-4-3-5-7-14/h8-9,12-14,17,20,23,25H,2-7,10-11H2,1H3,(H,24,26)/t17?,20-/m0/s1
InChIKeyBOMMSCNRUYYZLP-OZBJMMHXSA-N
MW383.49 g/mol
LogP3.84
Rot. Bonds5

About ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate

ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (PubChem CID 126493458) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
PubChem CID126493458
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
SMILESCCOC(=O)c1cc2cc(NC(=O)[C@H]3NCCC3C3CCCCC3)ccc2[nH]1
InChIInChI=1S/C22H29N3O3/c1-2-28-22(27)19-13-15-12-16(8-9-18(15)25-19)24-21(26)20-17(10-11-23-20)14-6-4-3-5-7-14/h8-9,12-14,17,20,23,25H,2-7,10-11H2,1H3,(H,24,26)/t17?,20-/m0/s1
InChIKeyBOMMSCNRUYYZLP-OZBJMMHXSA-N
XLogP3.84
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
CID 118247308
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
ethyl 5-[[4-[(2-ethoxycarbonyl-1H-indol-5-yl)amino]-4-oxobutanoyl]amino]-1H-indole-2-carboxylate
CID 71513334
ethyl 3-chloro-6-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 130409744
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
ethyl 5-[[(2R,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088817
ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[(1S)-2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118088814
ethyl 5-[[(2S,3S)-3-cyclohexyl-1-[4-[2-fluoro-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]cyclohexanecarbonyl]pyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 118100830
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
CID 118088806
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090036
ethyl 5-[[2-[(4-methylphenyl)carbamoylamino]acetyl]amino]-1H-indole-2-carboxylate
CID 71460930

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The IUPAC name of ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate (CID 126493458) is ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate.
What is the SMILES notation for ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The canonical SMILES for ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is CCOC(=O)c1cc2cc(NC(=O)[C@H]3NCCC3C3CCCCC3)ccc2[nH]1.
What is the InChIKey of ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
The InChIKey is BOMMSCNRUYYZLP-OZBJMMHXSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-2-28-22(27)19-13-15-12-16(8-9-18(15)25-19)24-21(26)20-17(10-11-23-20)14-6-4-3-5-7-14/h8-9,12-14,17,20,23,25H,2-7,10-11H2,1H3,(H,24,26)/t17?,20-/m0/s1.
What are the key properties of ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate?
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 126493458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).