1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea

C23H32N4O — CID 7497585

IUPAC1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
SMILESCN(C)c1ccc([C@@H](CNC(=O)NC(C)(C)C)N2CCc3ccccc32)cc1
InChIInChI=1S/C23H32N4O/c1-23(2,3)25-22(28)24-16-21(18-10-12-19(13-11-18)26(4)5)27-15-14-17-8-6-7-9-20(17)27/h6-13,21H,14-16H2,1-5H3,(H2,24,25,28)/t21-/m1/s1
InChIKeyPJRBIBVNGNMRBF-OAQYLSRUSA-N
MW380.54 g/mol
LogP3.95
Rot. Bonds5

About 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea

1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea (PubChem CID 7497585) has the molecular formula C23H32N4O and a molecular weight of 380.54 g/mol. Its IUPAC name is 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
PubChem CID7497585
Molecular FormulaC23H32N4O
Molecular Weight380.54 g/mol
Exact Mass380.26
IUPAC Name1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea
SMILESCN(C)c1ccc([C@@H](CNC(=O)NC(C)(C)C)N2CCc3ccccc32)cc1
InChIInChI=1S/C23H32N4O/c1-23(2,3)25-22(28)24-16-21(18-10-12-19(13-11-18)26(4)5)27-15-14-17-8-6-7-9-20(17)27/h6-13,21H,14-16H2,1-5H3,(H2,24,25,28)/t21-/m1/s1
InChIKeyPJRBIBVNGNMRBF-OAQYLSRUSA-N
XLogP3.95
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.54
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea 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

N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2-methylpropanamide
CID 7497558
4-tert-butyl-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzamide
CID 20962669
N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-propan-2-yloxamide
CID 7645478
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-phenyloxamide
CID 18583742
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(1-phenylethyl)oxamide
CID 43996860
[2-[[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-oxoethyl] acetate
CID 7497567
1-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2-ethoxyphenyl)urea
CID 43956439
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]furan-2-carboxamide
CID 7497560
1-tert-butyl-3-[(2R)-2-(2,3-dihydroindol-1-yl)-2-thiophen-2-ylethyl]urea
CID 7179244
N'-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N-(furan-2-ylmethyl)oxamide
CID 43996831
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-N'-(4-nitrophenyl)oxamide
CID 18583744
1-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-3-(2,3-dimethoxyphenyl)urea
CID 30294616

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea?
The IUPAC name of 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea (CID 7497585) is 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea is CN(C)c1ccc([C@@H](CNC(=O)NC(C)(C)C)N2CCc3ccccc32)cc1.
What is the InChIKey of 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea?
The InChIKey is PJRBIBVNGNMRBF-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H32N4O/c1-23(2,3)25-22(28)24-16-21(18-10-12-19(13-11-18)26(4)5)27-15-14-17-8-6-7-9-20(17)27/h6-13,21H,14-16H2,1-5H3,(H2,24,25,28)/t21-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea?
1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea has a molecular weight of 380.54 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]urea is sourced from PubChem (CID 7497585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).