tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate

C24H28IN3O3 — CID 92905906

IUPACtert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(I)cc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28IN3O3/c1-14-10-17(25)11-15(2)21(14)28-22(29)20(27-23(30)31-24(3,4)5)12-16-13-26-19-9-7-6-8-18(16)19/h6-11,13,20,26H,12H2,1-5H3,(H,27,30)(H,28,29)/t20-/m1/s1
InChIKeyYNULUOBASHFGMI-HXUWFJFHSA-N
MW533.41 g/mol
LogP5.46
Rot. Bonds5

About tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate (PubChem CID 92905906) has the molecular formula C24H28IN3O3 and a molecular weight of 533.41 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate
PubChem CID92905906
Molecular FormulaC24H28IN3O3
Molecular Weight533.41 g/mol
Exact Mass533.12
IUPAC Nametert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate
SMILESCc1cc(I)cc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C24H28IN3O3/c1-14-10-17(25)11-15(2)21(14)28-22(29)20(27-23(30)31-24(3,4)5)12-16-13-26-19-9-7-6-8-18(16)19/h6-11,13,20,26H,12H2,1-5H3,(H,27,30)(H,28,29)/t20-/m1/s1
InChIKeyYNULUOBASHFGMI-HXUWFJFHSA-N
XLogP5.46
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.41
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate 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

tert-butyl N-[(2R)-1-hydrazinyl-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7109658
tert-butyl N-[(2R)-1-[[(2R)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131724766
methyl (2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 15755404
tert-butyl N-[(2S)-3-(1H-indol-3-yl)-1-(4-methoxyanilino)-1-oxopropan-2-yl]carbamate
CID 7437847
tert-butyl N-[3-(1H-indol-3-yl)-1-(2-methyl-5-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 2876044
(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;hydrochloride
CID 141497197
methyl 2-[[(2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]acetate
CID 6999730
2-[[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoic acid
CID 3711766
tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126004815
tert-butyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 10666931
tert-butyl N-[(2S)-1-(2-benzylhydrazinyl)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 131720940
tert-butyl N-[3-(1H-indol-3-yl)-1-[(6-methyl-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 2876512

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate (CID 92905906) is tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate is Cc1cc(I)cc(C)c1NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate?
The InChIKey is YNULUOBASHFGMI-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H28IN3O3/c1-14-10-17(25)11-15(2)21(14)28-22(29)20(27-23(30)31-24(3,4)5)12-16-13-26-19-9-7-6-8-18(16)19/h6-11,13,20,26H,12H2,1-5H3,(H,27,30)(H,28,29)/t20-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate has a molecular weight of 533.41 g/mol, XLogP of 5.46, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(1H-indol-3-yl)-1-(4-iodo-2,6-dimethylanilino)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 92905906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).