N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide

C30H33ClN4O5 — CID 70146090

IUPACN-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide
SMILESCCOC(CN1C(=O)[C@@](CC(=O)Nc2ccc(Cl)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C30H33ClN4O5/c1-4-39-27(40-5-2)19-35-25-9-7-6-8-24(25)30(28(35)37,18-26(36)32-22-16-12-21(31)13-17-22)34-29(38)33-23-14-10-20(3)11-15-23/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H2,33,34,38)/t30-/m0/s1
InChIKeyICJCHYAYYVIPPC-PMERELPUSA-N
MW565.07 g/mol
LogP5.44
Rot. Bonds11

About N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide

N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide (PubChem CID 70146090) has the molecular formula C30H33ClN4O5 and a molecular weight of 565.07 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide
PubChem CID70146090
Molecular FormulaC30H33ClN4O5
Molecular Weight565.07 g/mol
Exact Mass564.21
IUPAC NameN-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide
SMILESCCOC(CN1C(=O)[C@@](CC(=O)Nc2ccc(Cl)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC
InChIInChI=1S/C30H33ClN4O5/c1-4-39-27(40-5-2)19-35-25-9-7-6-8-24(25)30(28(35)37,18-26(36)32-22-16-12-21(31)13-17-22)34-29(38)33-23-14-10-20(3)11-15-23/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H2,33,34,38)/t30-/m0/s1
InChIKeyICJCHYAYYVIPPC-PMERELPUSA-N
XLogP5.44
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.07
LogP ≤ 55.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide
CID 22013040
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-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 70146399
2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 10232661
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide
CID 22013081
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-[3-[[4-[[tert-butyl(dimethyl)silyl]oxymethyl]phenyl]carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 18345354
2-[1-(methoxymethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 22012972
N-(4-methylphenyl)-2-[3-[(4-methylphenyl)carbamoylamino]-2-oxo-1-(2-oxoethyl)indol-3-yl]acetamide
CID 18373415
ethyl 2-[1-(2,2-diethoxyethyl)-3-[(3-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]acetate
CID 22013006

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide (CID 70146090) is N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide is CCOC(CN1C(=O)[C@@](CC(=O)Nc2ccc(Cl)cc2)(NC(=O)Nc2ccc(C)cc2)c2ccccc21)OCC.
What is the InChIKey of N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide?
The InChIKey is ICJCHYAYYVIPPC-PMERELPUSA-N. The full InChI is InChI=1S/C30H33ClN4O5/c1-4-39-27(40-5-2)19-35-25-9-7-6-8-24(25)30(28(35)37,18-26(36)32-22-16-12-21(31)13-17-22)34-29(38)33-23-14-10-20(3)11-15-23/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H2,33,34,38)/t30-/m0/s1.
What are the key properties of N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide?
N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide has a molecular weight of 565.07 g/mol, XLogP of 5.44, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide is sourced from PubChem (CID 70146090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).