2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid

C18H17ClN4O5S — CID 90450037

IUPAC2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Nc1nc(C(=O)O)cs1)c1ccc(Cl)cc12
InChIInChI=1S/C18H17ClN4O5S/c1-28-17(27)22-5-4-18(8-22)9-23(13-3-2-10(19)6-11(13)18)16(26)21-15-20-12(7-29-15)14(24)25/h2-3,6-7H,4-5,8-9H2,1H3,(H,24,25)(H,20,21,26)
InChIKeyQRMYPNKOMFUAMF-UHFFFAOYSA-N
MW436.88 g/mol
LogP3.26
Rot. Bonds2

About 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid

2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid (PubChem CID 90450037) has the molecular formula C18H17ClN4O5S and a molecular weight of 436.88 g/mol. Its IUPAC name is 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
PubChem CID90450037
Molecular FormulaC18H17ClN4O5S
Molecular Weight436.88 g/mol
Exact Mass436.06
IUPAC Name2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid
SMILESCOC(=O)N1CCC2(C1)CN(C(=O)Nc1nc(C(=O)O)cs1)c1ccc(Cl)cc12
InChIInChI=1S/C18H17ClN4O5S/c1-28-17(27)22-5-4-18(8-22)9-23(13-3-2-10(19)6-11(13)18)16(26)21-15-20-12(7-29-15)14(24)25/h2-3,6-7H,4-5,8-9H2,1H3,(H,24,25)(H,20,21,26)
InChIKeyQRMYPNKOMFUAMF-UHFFFAOYSA-N
XLogP3.26
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.88
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid (CID 90450037) is 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid is COC(=O)N1CCC2(C1)CN(C(=O)Nc1nc(C(=O)O)cs1)c1ccc(Cl)cc12.
What is the InChIKey of 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is QRMYPNKOMFUAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O5S/c1-28-17(27)22-5-4-18(8-22)9-23(13-3-2-10(19)6-11(13)18)16(26)21-15-20-12(7-29-15)14(24)25/h2-3,6-7H,4-5,8-9H2,1H3,(H,24,25)(H,20,21,26).
What are the key properties of 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid?
2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 436.88 g/mol, XLogP of 3.26, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 90450037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).