N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide

C30H33N3O5S — CID 4615215

IUPACN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C30H33N3O5S/c1-36-23-11-9-22(10-12-23)30(35)32-16-17-33-19-28(24-6-4-5-7-25(24)33)39-20-29(34)31-15-14-21-8-13-26(37-2)27(18-21)38-3/h4-13,18-19H,14-17,20H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyUKRDQCGAVOUISY-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.55
Rot. Bonds13

About N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide

N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide (PubChem CID 4615215) has the molecular formula C30H33N3O5S and a molecular weight of 547.68 g/mol. Its IUPAC name is N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
PubChem CID4615215
Molecular FormulaC30H33N3O5S
Molecular Weight547.68 g/mol
Exact Mass547.21
IUPAC NameN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NCCn2cc(SCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1
InChIInChI=1S/C30H33N3O5S/c1-36-23-11-9-22(10-12-23)30(35)32-16-17-33-19-28(24-6-4-5-7-25(24)33)39-20-29(34)31-15-14-21-8-13-26(37-2)27(18-21)38-3/h4-13,18-19H,14-17,20H2,1-3H3,(H,31,34)(H,32,35)
InChIKeyUKRDQCGAVOUISY-UHFFFAOYSA-N
XLogP4.55
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The IUPAC name of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide (CID 4615215) is N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide.
What is the SMILES notation for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The canonical SMILES for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide is COc1ccc(C(=O)NCCn2cc(SCC(=O)NCCc3ccc(OC)c(OC)c3)c3ccccc32)cc1.
What is the InChIKey of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
The InChIKey is UKRDQCGAVOUISY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O5S/c1-36-23-11-9-22(10-12-23)30(35)32-16-17-33-19-28(24-6-4-5-7-25(24)33)39-20-29(34)31-15-14-21-8-13-26(37-2)27(18-21)38-3/h4-13,18-19H,14-17,20H2,1-3H3,(H,31,34)(H,32,35).
What are the key properties of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide?
N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide has a molecular weight of 547.68 g/mol, XLogP of 4.55, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-4-methoxybenzamide is sourced from PubChem (CID 4615215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).