ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate

C20H21ClN4O5S — CID 90449625

IUPACethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)N2CC3(CCN(C(=O)OC)C3)c3cc(Cl)ccc32)s1
InChIInChI=1S/C20H21ClN4O5S/c1-3-30-16(26)15-9-22-17(31-15)23-18(27)25-11-20(6-7-24(10-20)19(28)29-2)13-8-12(21)4-5-14(13)25/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,22,23,27)
InChIKeyKUSBPCLZFZYGRJ-UHFFFAOYSA-N
MW464.93 g/mol
LogP3.74
Rot. Bonds3

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

ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate (PubChem CID 90449625) has the molecular formula C20H21ClN4O5S and a molecular weight of 464.93 g/mol. Its IUPAC name is ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate
PubChem CID90449625
Molecular FormulaC20H21ClN4O5S
Molecular Weight464.93 g/mol
Exact Mass464.09
IUPAC Nameethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1cnc(NC(=O)N2CC3(CCN(C(=O)OC)C3)c3cc(Cl)ccc32)s1
InChIInChI=1S/C20H21ClN4O5S/c1-3-30-16(26)15-9-22-17(31-15)23-18(27)25-11-20(6-7-24(10-20)19(28)29-2)13-8-12(21)4-5-14(13)25/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,22,23,27)
InChIKeyKUSBPCLZFZYGRJ-UHFFFAOYSA-N
XLogP3.74
TPSA101.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.93
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate (CID 90449625) is ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1cnc(NC(=O)N2CC3(CCN(C(=O)OC)C3)c3cc(Cl)ccc32)s1.
What is the InChIKey of ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate?
The InChIKey is KUSBPCLZFZYGRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O5S/c1-3-30-16(26)15-9-22-17(31-15)23-18(27)25-11-20(6-7-24(10-20)19(28)29-2)13-8-12(21)4-5-14(13)25/h4-5,8-9H,3,6-7,10-11H2,1-2H3,(H,22,23,27).
What are the key properties of ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate?
ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate has a molecular weight of 464.93 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5-chloro-1'-methoxycarbonylspiro[2H-indole-3,3'-pyrrolidine]-1-carbonyl)amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 90449625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).