2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

C31H34Cl2N4O5 — CID 10232661

IUPAC2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@@]2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC(OCCCl)OCCCl)c3ccccc32)cc1
InChIInChI=1S/C31H34Cl2N4O5/c1-21-7-11-23(12-8-21)34-27(38)19-31(36-30(40)35-24-13-9-22(2)10-14-24)25-5-3-4-6-26(25)37(29(31)39)20-28(41-17-15-32)42-18-16-33/h3-14,28H,15-20H2,1-2H3,(H,34,38)(H2,35,36,40)/t31-/m0/s1
InChIKeyOZBDZMOXTFFWEK-HKBQPEDESA-N
MW613.54 g/mol
LogP5.53
Rot. Bonds13

About 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide

2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (PubChem CID 10232661) has the molecular formula C31H34Cl2N4O5 and a molecular weight of 613.54 g/mol. Its IUPAC name is 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
PubChem CID10232661
Molecular FormulaC31H34Cl2N4O5
Molecular Weight613.54 g/mol
Exact Mass612.19
IUPAC Name2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)C[C@@]2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC(OCCCl)OCCCl)c3ccccc32)cc1
InChIInChI=1S/C31H34Cl2N4O5/c1-21-7-11-23(12-8-21)34-27(38)19-31(36-30(40)35-24-13-9-22(2)10-14-24)25-5-3-4-6-26(25)37(29(31)39)20-28(41-17-15-32)42-18-16-33/h3-14,28H,15-20H2,1-2H3,(H,34,38)(H2,35,36,40)/t31-/m0/s1
InChIKeyOZBDZMOXTFFWEK-HKBQPEDESA-N
XLogP5.53
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.54
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide 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-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide
CID 70146090
2-[(3S)-1-[2,2-di(propan-2-yloxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 10210130
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide
CID 22013040
2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 70146399
4-[[2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetyl]amino]benzoic acid
CID 22013005
2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 23293136
4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid
CID 70146495
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide
CID 22013081
2-[1-(methoxymethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 22012972
2-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 18345354
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1-(2-oxoethyl)indol-3-yl]acetamide
CID 18373415
2-[1-(2-hydroxyiminoethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 86754506

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide (CID 10232661) is 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)C[C@@]2(NC(=O)Nc3ccc(C)cc3)C(=O)N(CC(OCCCl)OCCCl)c3ccccc32)cc1.
What is the InChIKey of 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is OZBDZMOXTFFWEK-HKBQPEDESA-N. The full InChI is InChI=1S/C31H34Cl2N4O5/c1-21-7-11-23(12-8-21)34-27(38)19-31(36-30(40)35-24-13-9-22(2)10-14-24)25-5-3-4-6-26(25)37(29(31)39)20-28(41-17-15-32)42-18-16-33/h3-14,28H,15-20H2,1-2H3,(H,34,38)(H2,35,36,40)/t31-/m0/s1.
What are the key properties of 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide?
2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 613.54 g/mol, XLogP of 5.53, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 10232661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).