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

C32H25ClN2O5 — CID 11999047

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccccc1CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C32H25ClN2O5/c33-22-11-9-20(10-12-22)13-14-34-30(36)23-6-2-1-5-21(23)17-35-26-8-4-3-7-24(26)32(31(35)37)18-38-27-16-29-28(15-25(27)32)39-19-40-29/h1-12,15-16H,13-14,17-19H2,(H,34,36)
InChIKeyAWDVRKAMYCOOCQ-UHFFFAOYSA-N
MW553.01 g/mol
LogP5.27
Rot. Bonds6

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

N-[2-(4-chlorophenyl)ethyl]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide (PubChem CID 11999047) has the molecular formula C32H25ClN2O5 and a molecular weight of 553.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[(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]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
PubChem CID11999047
Molecular FormulaC32H25ClN2O5
Molecular Weight553.01 g/mol
Exact Mass552.15
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
SMILESO=C(NCCc1ccc(Cl)cc1)c1ccccc1CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21
InChIInChI=1S/C32H25ClN2O5/c33-22-11-9-20(10-12-22)13-14-34-30(36)23-6-2-1-5-21(23)17-35-26-8-4-3-7-24(26)32(31(35)37)18-38-27-16-29-28(15-25(27)32)39-19-40-29/h1-12,15-16H,13-14,17-19H2,(H,34,36)
InChIKeyAWDVRKAMYCOOCQ-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]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642087
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-ethyl-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641924
N-(3,5-dichlorophenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641991
N-[(4-methoxyphenyl)methyl]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642010
N-(3-chlorophenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641898
N-(4-ethylphenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642338
2-chloro-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 66642460
N-(2,6-dimethylphenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642075
4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
CID 87087377
1-[(2-fluorophenyl)methyl]-3-[2-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)ethyl]urea
CID 66642472
1'-(naphthalen-1-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 66642072

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[(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]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide (CID 11999047) is N-[2-(4-chlorophenyl)ethyl]-2-[(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]-2-[(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]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide is O=C(NCCc1ccc(Cl)cc1)c1ccccc1CN1C(=O)C2(COc3cc4c(cc32)OCO4)c2ccccc21.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide?
The InChIKey is AWDVRKAMYCOOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25ClN2O5/c33-22-11-9-20(10-12-22)13-14-34-30(36)23-6-2-1-5-21(23)17-35-26-8-4-3-7-24(26)32(31(35)37)18-38-27-16-29-28(15-25(27)32)39-19-40-29/h1-12,15-16H,13-14,17-19H2,(H,34,36).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide?
N-[2-(4-chlorophenyl)ethyl]-2-[(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]-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide is sourced from PubChem (CID 11999047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).