4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid

C31H34N4O7 — CID 70146495

IUPAC4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid
SMILESCCOC(CN1C(=O)[C@@](CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C(=O)O)cc2)c2ccccc21)OCC
InChIInChI=1S/C31H34N4O7/c1-4-41-27(42-5-2)19-35-25-9-7-6-8-24(25)31(29(35)39,18-26(36)32-22-14-10-20(3)11-15-22)34-30(40)33-23-16-12-21(13-17-23)28(37)38/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H,37,38)(H2,33,34,40)/t31-/m0/s1
InChIKeySRPLSRVYMLWFKK-HKBQPEDESA-N
MW574.63 g/mol
LogP4.48
Rot. Bonds12

About 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid

4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid (PubChem CID 70146495) has the molecular formula C31H34N4O7 and a molecular weight of 574.63 g/mol. Its IUPAC name is 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid.

Molecular Properties

Compound Name4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid
PubChem CID70146495
Molecular FormulaC31H34N4O7
Molecular Weight574.63 g/mol
Exact Mass574.24
IUPAC Name4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid
SMILESCCOC(CN1C(=O)[C@@](CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C(=O)O)cc2)c2ccccc21)OCC
InChIInChI=1S/C31H34N4O7/c1-4-41-27(42-5-2)19-35-25-9-7-6-8-24(25)31(29(35)39,18-26(36)32-22-14-10-20(3)11-15-22)34-30(40)33-23-16-12-21(13-17-23)28(37)38/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H,37,38)(H2,33,34,40)/t31-/m0/s1
InChIKeySRPLSRVYMLWFKK-HKBQPEDESA-N
XLogP4.48
TPSA146.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.63
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-[4-(methylamino)phenyl]acetamide
CID 22013040
N-(4-chlorophenyl)-2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]acetamide
CID 70146090
2-[1-(2,2-diethoxyethyl)-3-[(4-methoxyphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 23293136
2-[(3S)-1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(3,4-dimethylphenyl)acetamide
CID 70146399
2-[1-(2,2-diethoxyethyl)-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-hexylphenyl)acetamide
CID 22013081
2-[(3S)-1-[2,2-bis(2-chloroethoxy)ethyl]-3-[(4-methylphenyl)carbamoylamino]-2-oxoindol-3-yl]-N-(4-methylphenyl)acetamide
CID 10232661
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-[(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-(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
2-[3-[(4-aminophenyl)carbamoylamino]-1-(2,2-diethoxyethyl)-2-oxoindol-3-yl]-2-(4-methylphenyl)acetamide
CID 70143759

Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid?
The IUPAC name of 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid (CID 70146495) is 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid.
What is the SMILES notation for 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid?
The canonical SMILES for 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid is CCOC(CN1C(=O)[C@@](CC(=O)Nc2ccc(C)cc2)(NC(=O)Nc2ccc(C(=O)O)cc2)c2ccccc21)OCC.
What is the InChIKey of 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid?
The InChIKey is SRPLSRVYMLWFKK-HKBQPEDESA-N. The full InChI is InChI=1S/C31H34N4O7/c1-4-41-27(42-5-2)19-35-25-9-7-6-8-24(25)31(29(35)39,18-26(36)32-22-14-10-20(3)11-15-22)34-30(40)33-23-16-12-21(13-17-23)28(37)38/h6-17,27H,4-5,18-19H2,1-3H3,(H,32,36)(H,37,38)(H2,33,34,40)/t31-/m0/s1.
What are the key properties of 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid?
4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid has a molecular weight of 574.63 g/mol, XLogP of 4.48, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-(2,2-diethoxyethyl)-3-[2-(4-methylanilino)-2-oxoethyl]-2-oxoindol-3-yl]carbamoylamino]benzoic acid is sourced from PubChem (CID 70146495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).