benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

C27H28N4O3S — CID 74316558

IUPACbenzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1cc2cc(-c3csc(NC(=O)C4CCCN4C(=O)OCc4ccccc4)n3)ccc2[nH]1
InChIInChI=1S/C27H28N4O3S/c1-17(2)22-14-20-13-19(10-11-21(20)28-22)23-16-35-26(29-23)30-25(32)24-9-6-12-31(24)27(33)34-15-18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,16-17,24,28H,6,9,12,15H2,1-2H3,(H,29,30,32)
InChIKeyKBCROIGZHMQYBF-UHFFFAOYSA-N
MW488.61 g/mol
LogP6.15
Rot. Bonds6

About benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate

benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 74316558) has the molecular formula C27H28N4O3S and a molecular weight of 488.61 g/mol. Its IUPAC name is benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID74316558
Molecular FormulaC27H28N4O3S
Molecular Weight488.61 g/mol
Exact Mass488.19
IUPAC Namebenzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)c1cc2cc(-c3csc(NC(=O)C4CCCN4C(=O)OCc4ccccc4)n3)ccc2[nH]1
InChIInChI=1S/C27H28N4O3S/c1-17(2)22-14-20-13-19(10-11-21(20)28-22)23-16-35-26(29-23)30-25(32)24-9-6-12-31(24)27(33)34-15-18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,16-17,24,28H,6,9,12,15H2,1-2H3,(H,29,30,32)
InChIKeyKBCROIGZHMQYBF-UHFFFAOYSA-N
XLogP6.15
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.61
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate (CID 74316558) is benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)c1cc2cc(-c3csc(NC(=O)C4CCCN4C(=O)OCc4ccccc4)n3)ccc2[nH]1.
What is the InChIKey of benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KBCROIGZHMQYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3S/c1-17(2)22-14-20-13-19(10-11-21(20)28-22)23-16-35-26(29-23)30-25(32)24-9-6-12-31(24)27(33)34-15-18-7-4-3-5-8-18/h3-5,7-8,10-11,13-14,16-17,24,28H,6,9,12,15H2,1-2H3,(H,29,30,32).
What are the key properties of benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 488.61 g/mol, XLogP of 6.15, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[[4-(2-propan-2-yl-1H-indol-5-yl)-1,3-thiazol-2-yl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 74316558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).