N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide

C32H25ClN2O5 — CID 66642087

IUPACN-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1
InChIInChI=1S/C32H25ClN2O5/c33-23-10-8-20(9-11-23)12-13-34-30(36)22-5-3-4-21(14-22)17-35-26-7-2-1-6-24(26)32(31(35)37)18-38-27-16-29-28(15-25(27)32)39-19-40-29/h1-11,14-16H,12-13,17-19H2,(H,34,36)
InChIKeyXIBBJCSYLPAVRC-UHFFFAOYSA-N
MW553.01 g/mol
LogP5.27
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide

N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide (PubChem CID 66642087) has the molecular formula C32H25ClN2O5 and a molecular weight of 553.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
PubChem CID66642087
Molecular FormulaC32H25ClN2O5
Molecular Weight553.01 g/mol
Exact Mass552.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1
InChIInChI=1S/C32H25ClN2O5/c33-23-10-8-20(9-11-23)12-13-34-30(36)22-5-3-4-21(14-22)17-35-26-7-2-1-6-24(26)32(31(35)37)18-38-27-16-29-28(15-25(27)32)39-19-40-29/h1-11,14-16H,12-13,17-19H2,(H,34,36)
InChIKeyXIBBJCSYLPAVRC-UHFFFAOYSA-N
XLogP5.27
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.01
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[2-(4-chlorophenyl)ethyl]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 11999047
N-ethyl-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 11998937
N-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642238
N-hexyl-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641996
4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
CID 87087377
3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
CID 87087347
1'-(2,1,3-benzoxadiazol-5-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263445
2-chloro-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 66642460
2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(2-thiophen-2-ylethyl)benzamide
CID 66642037
N-(3-chlorophenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641898
N-(3,5-dichlorophenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641991
4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 11999892

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide (CID 66642087) is N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide is O=C(NCCc1ccc(Cl)cc1)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide?
The InChIKey is XIBBJCSYLPAVRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O5/c33-23-10-8-20(9-11-23)12-13-34-30(36)22-5-3-4-21(14-22)17-35-26-7-2-1-6-24(26)32(31(35)37)18-38-27-16-29-28(15-25(27)32)39-19-40-29/h1-11,14-16H,12-13,17-19H2,(H,34,36).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide?
N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide has a molecular weight of 553.01 g/mol, XLogP of 5.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide is sourced from PubChem (CID 66642087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).