tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid

C39H47N5O5 — CID 90927583

IUPACtert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
SMILESC/C=C/c1ccc(NC(=O)[C@]2(N)CCN(C(=O)OC(C)(C)C)C2)cc1.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H20N2O2.C19H27N3O3/c1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16;1-5-6-14-7-9-15(10-8-14)21-16(23)19(20)11-12-22(13-19)17(24)25-18(2,3)4/h4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);5-10H,11-13,20H2,1-4H3,(H,21,23)/b;6-5+/t;19-/m.0/s1
InChIKeyRQSWABXCSIONRH-UBTAPBMTSA-N
MW665.84 g/mol
LogP7.59
Rot. Bonds6

About tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid

tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid (PubChem CID 90927583) has the molecular formula C39H47N5O5 and a molecular weight of 665.84 g/mol. Its IUPAC name is tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
PubChem CID90927583
Molecular FormulaC39H47N5O5
Molecular Weight665.84 g/mol
Exact Mass665.36
IUPAC Nametert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid
SMILESC/C=C/c1ccc(NC(=O)[C@]2(N)CCN(C(=O)OC(C)(C)C)C2)cc1.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21
InChIInChI=1S/C20H20N2O2.C19H27N3O3/c1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16;1-5-6-14-7-9-15(10-8-14)21-16(23)19(20)11-12-22(13-19)17(24)25-18(2,3)4/h4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);5-10H,11-13,20H2,1-4H3,(H,21,23)/b;6-5+/t;19-/m.0/s1
InChIKeyRQSWABXCSIONRH-UBTAPBMTSA-N
XLogP7.59
TPSA139.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 57.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Bilb-1941
CID 56949326
1-Methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-6-carboxylic acid
CID 5327687
3-[2-(Dimethylamino)ethylcarbamoyl]pyrido[1,2-a]indole-10-carboxylic acid
CID 56589667
3-Cyclohexyl-1-methyl-2-(2-pyridyl)indole-6-carboxylic acid
CID 514262
1H-Indole-6-carboxylic acid, 3-cyclohexyl-2-(2-pyridinyl)-
CID 514285
3-Cyclohexyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480891
3-Cyclohexyl-1-{[methyl-(1-methyl-piperidin-3-ylmethyl)-carbamoyl]-methyl}-2-phenyl-1H-indole-6-carboxylic acid
CID 6480892
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-3-yl-1H-indole-6-carboxylic acid
CID 6480928
3-Cyclohexyl-1-dimethylcarbamoylmethyl-2-pyridin-4-yl-1H-indole-6-carboxylic acid
CID 6480929
3-Cyclohexyl-1-[(dimethylcarbamoylmethyl-methyl-carbamoyl)-methyl]-2-phenyl-1H-indole-6-carboxylic acid
CID 6480887
3-Cyclopentyl-1-[2-(4-methylpiperazin-1-yl)-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480915
3-Cyclopentyl-1-[2-[methyl-[(1-methyl-3-piperidyl)methyl]amino]-2-oxo-ethyl]-2-phenyl-indole-6-carboxylic acid
CID 6480916

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The IUPAC name of tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid (CID 90927583) is tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid.
What is the SMILES notation for tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The canonical SMILES for tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid is C/C=C/c1ccc(NC(=O)[C@]2(N)CCN(C(=O)OC(C)(C)C)C2)cc1.Cn1c(-c2ccccn2)c(C2CCCC2)c2ccc(C(=O)O)cc21.
What is the InChIKey of tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
The InChIKey is RQSWABXCSIONRH-UBTAPBMTSA-N. The full InChI is InChI=1S/C20H20N2O2.C19H27N3O3/c1-22-17-12-14(20(23)24)9-10-15(17)18(13-6-2-3-7-13)19(22)16-8-4-5-11-21-16;1-5-6-14-7-9-15(10-8-14)21-16(23)19(20)11-12-22(13-19)17(24)25-18(2,3)4/h4-5,8-13H,2-3,6-7H2,1H3,(H,23,24);5-10H,11-13,20H2,1-4H3,(H,21,23)/b;6-5+/t;19-/m.0/s1.
What are the key properties of tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid?
tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid has a molecular weight of 665.84 g/mol, XLogP of 7.59, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-amino-3-[[4-[(E)-prop-1-enyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate;3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxylic acid is sourced from PubChem (CID 90927583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).