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

C30H31N3O5 — CID 66642238

IUPACN-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
SMILESCCN(CC)CCNC(=O)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1
InChIInChI=1S/C30H31N3O5/c1-3-32(4-2)13-12-31-28(34)21-9-7-8-20(14-21)17-33-24-11-6-5-10-22(24)30(29(33)35)18-36-25-16-27-26(15-23(25)30)37-19-38-27/h5-11,14-16H,3-4,12-13,17-19H2,1-2H3,(H,31,34)
InChIKeyGRNCZMJSQPKUPN-UHFFFAOYSA-N
MW513.59 g/mol
LogP3.71
Rot. Bonds8

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

N-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide (PubChem CID 66642238) has the molecular formula C30H31N3O5 and a molecular weight of 513.59 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
PubChem CID66642238
Molecular FormulaC30H31N3O5
Molecular Weight513.59 g/mol
Exact Mass513.23
IUPAC NameN-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
SMILESCCN(CC)CCNC(=O)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1
InChIInChI=1S/C30H31N3O5/c1-3-32(4-2)13-12-31-28(34)21-9-7-8-20(14-21)17-33-24-11-6-5-10-22(24)30(29(33)35)18-36-25-16-27-26(15-23(25)30)37-19-38-27/h5-11,14-16H,3-4,12-13,17-19H2,1-2H3,(H,31,34)
InChIKeyGRNCZMJSQPKUPN-UHFFFAOYSA-N
XLogP3.71
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.59
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-ethyl-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 11998937
N-hexyl-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641996
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
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
4-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzoyl chloride
CID 87087377
N-ethyl-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66641924
4-tert-butyl-N-[3-(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)propyl]benzamide
CID 11999892
1'-(2,1,3-benzoxadiazol-5-ylmethyl)spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-2'-one
CID 59263445
3-[(2'-oxospiro[5,6-dihydro-2H-furo[3,2-f][1]benzofuran-3,3'-indole]-1'-yl)methyl]-N-(2-phenylpropyl)benzamide
CID 59352124
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-(4-ethylphenyl)-2-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide
CID 66642338
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)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-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide (CID 66642238) is N-[2-(diethylamino)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-(diethylamino)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-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide is CCN(CC)CCNC(=O)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide?
The InChIKey is GRNCZMJSQPKUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O5/c1-3-32(4-2)13-12-31-28(34)21-9-7-8-20(14-21)17-33-24-11-6-5-10-22(24)30(29(33)35)18-36-25-16-27-26(15-23(25)30)37-19-38-27/h5-11,14-16H,3-4,12-13,17-19H2,1-2H3,(H,31,34).
What are the key properties of N-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide?
N-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide has a molecular weight of 513.59 g/mol, XLogP of 3.71, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]benzamide is sourced from PubChem (CID 66642238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).