6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

C35H31Cl2N5O5 — CID 74931790

IUPAC6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC#Cc1ccc(OC2CCN(C(=O)N3CCNC3=O)CC2)c(C2NC(=O)CC(c3cccc(Cl)c3)C23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C35H31Cl2N5O5/c1-2-20-6-9-29(47-24-10-13-41(14-11-24)34(46)42-15-12-38-33(42)45)25(16-20)31-35(26-8-7-23(37)18-28(26)39-32(35)44)27(19-30(43)40-31)21-4-3-5-22(36)17-21/h1,3-9,16-18,24,27,31H,10-15,19H2,(H,38,45)(H,39,44)(H,40,43)
InChIKeyABLJLVYMDRZHRD-UHFFFAOYSA-N
MW672.57 g/mol
LogP5.20
Rot. Bonds4

About 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione

6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (PubChem CID 74931790) has the molecular formula C35H31Cl2N5O5 and a molecular weight of 672.57 g/mol. Its IUPAC name is 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.

Molecular Properties

Compound Name6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
PubChem CID74931790
Molecular FormulaC35H31Cl2N5O5
Molecular Weight672.57 g/mol
Exact Mass671.17
IUPAC Name6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione
SMILESC#Cc1ccc(OC2CCN(C(=O)N3CCNC3=O)CC2)c(C2NC(=O)CC(c3cccc(Cl)c3)C23C(=O)Nc2cc(Cl)ccc23)c1
InChIInChI=1S/C35H31Cl2N5O5/c1-2-20-6-9-29(47-24-10-13-41(14-11-24)34(46)42-15-12-38-33(42)45)25(16-20)31-35(26-8-7-23(37)18-28(26)39-32(35)44)27(19-30(43)40-31)21-4-3-5-22(36)17-21/h1,3-9,16-18,24,27,31H,10-15,19H2,(H,38,45)(H,39,44)(H,40,43)
InChIKeyABLJLVYMDRZHRD-UHFFFAOYSA-N
XLogP5.20
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.57
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The IUPAC name of 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione (CID 74931790) is 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione.
What is the SMILES notation for 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The canonical SMILES for 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is C#Cc1ccc(OC2CCN(C(=O)N3CCNC3=O)CC2)c(C2NC(=O)CC(c3cccc(Cl)c3)C23C(=O)Nc2cc(Cl)ccc23)c1.
What is the InChIKey of 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
The InChIKey is ABLJLVYMDRZHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2N5O5/c1-2-20-6-9-29(47-24-10-13-41(14-11-24)34(46)42-15-12-38-33(42)45)25(16-20)31-35(26-8-7-23(37)18-28(26)39-32(35)44)27(19-30(43)40-31)21-4-3-5-22(36)17-21/h1,3-9,16-18,24,27,31H,10-15,19H2,(H,38,45)(H,39,44)(H,40,43).
What are the key properties of 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione?
6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione has a molecular weight of 672.57 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4'-(3-chlorophenyl)-6'-[5-ethynyl-2-[1-(2-oxoimidazolidine-1-carbonyl)piperidin-4-yl]oxyphenyl]spiro[1H-indole-3,5'-piperidine]-2,2'-dione is sourced from PubChem (CID 74931790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).