methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate

C22H29N3O3 — CID 11111764

IUPACmethyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)OC
InChIInChI=1S/C22H29N3O3/c1-5-22(2,3)19-15(14-9-6-7-10-16(14)24-19)13-18(21(27)28-4)25-20(26)17-11-8-12-23-17/h5-7,9-10,17-18,23-24H,1,8,11-13H2,2-4H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyRQPVNJFKKDWWPW-ROUUACIJSA-N
MW383.49 g/mol
LogP2.58
Rot. Bonds7

About methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate

methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate (PubChem CID 11111764) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
PubChem CID11111764
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Namemethyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
SMILESC=CC(C)(C)c1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)OC
InChIInChI=1S/C22H29N3O3/c1-5-22(2,3)19-15(14-9-6-7-10-16(14)24-19)13-18(21(27)28-4)25-20(26)17-11-8-12-23-17/h5-7,9-10,17-18,23-24H,1,8,11-13H2,2-4H3,(H,25,26)/t17-,18-/m0/s1
InChIKeyRQPVNJFKKDWWPW-ROUUACIJSA-N
XLogP2.58
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-phenyl-2-(piperidine-2-carbonylamino)propanoate;hydrochloride
CID 119290974
(3S)-4-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[[(2R)-pyrrolidine-2-carbonyl]amino]butanoic acid
CID 14151468
ethyl 3-hydroxy-3-methyl-1-[3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 11049693
tert-butyl (2R)-3-phenyl-2-[[(2S)-piperidine-2-carbonyl]amino]propanoate
CID 10314727
N-[2-(2-methyl-1H-indol-3-yl)ethyl]pyrrolidine-2-carboxamide
CID 119313731
methyl (2S)-4-methyl-2-[[(2S)-piperidine-2-carbonyl]amino]pentanoate
CID 68798809
methyl 2-[[(2S)-piperidine-2-carbonyl]amino]butanoate
CID 119709028
(2R)-N-[(2R)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]pyrrolidine-2-carboxamide
CID 25171258
methyl (2S)-2-(azepane-2-carbonylamino)-4-methylpentanoate
CID 103954871
methyl 2-hydroxy-4-phenyl-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate;hydrochloride
CID 70062434
benzyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 90665281
(2S)-N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]pyrrolidine-2-carboxamide
CID 102458353

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate (CID 11111764) is methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate is C=CC(C)(C)c1[nH]c2ccccc2c1C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)OC.
What is the InChIKey of methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?
The InChIKey is RQPVNJFKKDWWPW-ROUUACIJSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-22(2,3)19-15(14-9-6-7-10-16(14)24-19)13-18(21(27)28-4)25-20(26)17-11-8-12-23-17/h5-7,9-10,17-18,23-24H,1,8,11-13H2,2-4H3,(H,25,26)/t17-,18-/m0/s1.
What are the key properties of methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate?
methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate has a molecular weight of 383.49 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 11111764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).