benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate

C26H21N3O3S — CID 90714678

IUPACbenzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESO=C(C1Cc2ccccc2N1C(=O)OCc1ccccc1)N(c1ccccc1)c1nccs1
InChIInChI=1S/C26H21N3O3S/c30-24(28(25-27-15-16-33-25)21-12-5-2-6-13-21)23-17-20-11-7-8-14-22(20)29(23)26(31)32-18-19-9-3-1-4-10-19/h1-16,23H,17-18H2
InChIKeyNBKBAOPZCSOHBN-UHFFFAOYSA-N
MW455.54 g/mol
LogP5.58
Rot. Bonds5

About benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate

benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate (PubChem CID 90714678) has the molecular formula C26H21N3O3S and a molecular weight of 455.54 g/mol. Its IUPAC name is benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
PubChem CID90714678
Molecular FormulaC26H21N3O3S
Molecular Weight455.54 g/mol
Exact Mass455.13
IUPAC Namebenzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate
SMILESO=C(C1Cc2ccccc2N1C(=O)OCc1ccccc1)N(c1ccccc1)c1nccs1
InChIInChI=1S/C26H21N3O3S/c30-24(28(25-27-15-16-33-25)21-12-5-2-6-13-21)23-17-20-11-7-8-14-22(20)29(23)26(31)32-18-19-9-3-1-4-10-19/h1-16,23H,17-18H2
InChIKeyNBKBAOPZCSOHBN-UHFFFAOYSA-N
XLogP5.58
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.54
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-[(4-aminophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91270592
benzyl 2-[[4-(cyclopropanecarbonylamino)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-5-oxopyrrolidine-1-carboxylate
CID 91584905
benzyl 2-[(3,4-dichlorophenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 90726129
benzyl 2-[[4-[(cyclopropanecarbonylamino)methyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91575163
ethyl-[4-[(1-phenylmethoxycarbonylpyrrolidine-2-carbonyl)-(1,3-thiazol-2-yl)amino]benzoyl]carbamic acid
CID 90844499
benzyl 2-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91430237
benzyl 2-[[4-[methoxy(propyl)carbamoyl]phenyl]-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91460577
benzyl 2-[(2,4-dimethylphenyl)-(1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 91181028
6-methyl-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438393
6-fluoro-1-phenylmethoxycarbonyl-2,3-dihydroindole-2-carboxylic acid
CID 165438394
benzyl 2-[amino(hydroxy)methyl]-2,3-dihydroindole-1-carboxylate
CID 19795229
benzyl 3-[[4-(pyridin-3-ylcarbamoyl)phenyl]-(1,3-thiazol-2-yl)carbamoyl]-1,8-dioxa-4-azaspiro[4.5]decane-4-carboxylate
CID 91577002

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The IUPAC name of benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate (CID 90714678) is benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate.
What is the SMILES notation for benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The canonical SMILES for benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate is O=C(C1Cc2ccccc2N1C(=O)OCc1ccccc1)N(c1ccccc1)c1nccs1.
What is the InChIKey of benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
The InChIKey is NBKBAOPZCSOHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O3S/c30-24(28(25-27-15-16-33-25)21-12-5-2-6-13-21)23-17-20-11-7-8-14-22(20)29(23)26(31)32-18-19-9-3-1-4-10-19/h1-16,23H,17-18H2.
What are the key properties of benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate?
benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate has a molecular weight of 455.54 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[phenyl(1,3-thiazol-2-yl)carbamoyl]-2,3-dihydroindole-1-carboxylate is sourced from PubChem (CID 90714678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).