ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate

C28H29N3O4 — CID 92882087

IUPACethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(C)cc1)CC2)c1ccccc1
InChIInChI=1S/C28H29N3O4/c1-3-35-26(32)18-24(20-7-5-4-6-8-20)30-28(34)29-23-14-13-21-15-16-31(25(21)17-23)27(33)22-11-9-19(2)10-12-22/h4-14,17,24H,3,15-16,18H2,1-2H3,(H2,29,30,34)/t24-/m0/s1
InChIKeyUIGIZLUCGFHQQF-DEOSSOPVSA-N
MW471.56 g/mol
LogP5.01
Rot. Bonds7

About ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate

ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate (PubChem CID 92882087) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate
PubChem CID92882087
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Nameethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate
SMILESCCOC(=O)C[C@H](NC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(C)cc1)CC2)c1ccccc1
InChIInChI=1S/C28H29N3O4/c1-3-35-26(32)18-24(20-7-5-4-6-8-20)30-28(34)29-23-14-13-21-15-16-31(25(21)17-23)27(33)22-11-9-19(2)10-12-22/h4-14,17,24H,3,15-16,18H2,1-2H3,(H2,29,30,34)/t24-/m0/s1
InChIKeyUIGIZLUCGFHQQF-DEOSSOPVSA-N
XLogP5.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]-3-(2-methylphenyl)urea
CID 46384359
1-(3,4-dimethylphenyl)-3-[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]urea
CID 46384350
1-(3-methoxyphenyl)-3-[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]urea
CID 46384342
1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-phenylurea
CID 46384404
ethyl 3-[(3-acetylphenyl)carbamoylamino]-3-phenylpropanoate
CID 48637923
1-(1,3-benzodioxol-5-yl)-3-[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]urea
CID 46384390
ethyl 2-[(1-benzoyl-2,3-dihydroindol-5-yl)amino]-2-oxoacetate
CID 112506147
1-(1-benzoyl-2,3-dihydroindol-6-yl)-3-(3-methoxypropyl)urea
CID 46384438
ethyl N-[4-(2,3-dihydroindole-1-carbonyl)phenyl]carbamate
CID 17463850
1-(2,5-difluorophenyl)-3-[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]urea
CID 46384382
ethyl 2-oxo-2-[[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]amino]acetate
CID 112506255
1-butan-2-yl-3-[1-(pyridine-3-carbonyl)-2,3-dihydroindol-6-yl]urea
CID 110623609

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate?
The IUPAC name of ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate (CID 92882087) is ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate.
What is the SMILES notation for ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate?
The canonical SMILES for ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate is CCOC(=O)C[C@H](NC(=O)Nc1ccc2c(c1)N(C(=O)c1ccc(C)cc1)CC2)c1ccccc1.
What is the InChIKey of ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate?
The InChIKey is UIGIZLUCGFHQQF-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-3-35-26(32)18-24(20-7-5-4-6-8-20)30-28(34)29-23-14-13-21-15-16-31(25(21)17-23)27(33)22-11-9-19(2)10-12-22/h4-14,17,24H,3,15-16,18H2,1-2H3,(H2,29,30,34)/t24-/m0/s1.
What are the key properties of ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate?
ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate has a molecular weight of 471.56 g/mol, XLogP of 5.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[1-(4-methylbenzoyl)-2,3-dihydroindol-6-yl]carbamoylamino]-3-phenylpropanoate is sourced from PubChem (CID 92882087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).