methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate

C17H21N3O3 — CID 118759502

IUPACmethyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1
InChIInChI=1S/C17H21N3O3/c1-9-10(2)19-15-12(9)5-4-6-13(15)16(21)20-11-7-14(18-8-11)17(22)23-3/h4-6,11,14,18-19H,7-8H2,1-3H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyIMIKUJLYBBSMDT-RISCZKNCSA-N
MW315.37 g/mol
LogP1.42
Rot. Bonds3

About methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 118759502) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID118759502
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Namemethyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1
InChIInChI=1S/C17H21N3O3/c1-9-10(2)19-15-12(9)5-4-6-13(15)16(21)20-11-7-14(18-8-11)17(22)23-3/h4-6,11,14,18-19H,7-8H2,1-3H3,(H,20,21)/t11-,14+/m1/s1
InChIKeyIMIKUJLYBBSMDT-RISCZKNCSA-N
XLogP1.42
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

N-(4,4-difluorocyclohexyl)-2,3-dimethyl-1H-indole-7-carboxamide
CID 154834919
methyl (2S,4S)-4-[[5-(furan-3-yl)naphthalene-1-carbonyl]amino]pyrrolidine-2-carboxylate
CID 172671974
N-[(3R)-1-(furan-2-carbonyl)piperidin-3-yl]-2,3-dimethyl-1H-indole-7-carboxamide
CID 97433741
methyl (2S,4S)-4-acetamidopyrrolidine-2-carboxylate
CID 122414579
1-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-3-methylurea
CID 47383567
2,3-dimethyl-1H-indole-7-carboxylate
CID 6950947
methyl (2S,4R)-4-[(4-bromo-1-methylindole-2-carbonyl)amino]pyrrolidine-2-carboxylate;2,2,2-trifluoroacetic acid
CID 86641022
N-(3-butoxypropyl)-2,3-dimethyl-1H-indole-7-carboxamide
CID 30853286
methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 118759565
methyl 4-[[4-[(5-methoxycarbonylpyrrolidin-3-yl)carbamoyl]cyclohexanecarbonyl]amino]pyrrolidine-2-carboxylate
CID 143889099
(2,3-dimethyl-1H-indol-7-yl)-(4-methylpiperazin-1-yl)methanone
CID 78852296
methyl (2S)-aziridine-2-carboxylate
CID 10329257

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate (CID 118759502) is methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](NC(=O)c2cccc3c(C)c(C)[nH]c23)CN1.
What is the InChIKey of methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is IMIKUJLYBBSMDT-RISCZKNCSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-9-10(2)19-15-12(9)5-4-6-13(15)16(21)20-11-7-14(18-8-11)17(22)23-3/h4-6,11,14,18-19H,7-8H2,1-3H3,(H,20,21)/t11-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 118759502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).