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

C31H35N3O6S — CID 4643986

IUPACN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3ccc(OC)c(OC)c3)c3ccccc23)cc1OC
InChIInChI=1S/C31H35N3O6S/c1-37-25-11-9-21(17-27(25)39-3)13-14-32-30(35)20-41-29-19-34(24-8-6-5-7-23(24)29)16-15-33-31(36)22-10-12-26(38-2)28(18-22)40-4/h5-12,17-19H,13-16,20H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyRSVYCKGHWMWELH-UHFFFAOYSA-N
MW577.70 g/mol
LogP4.56
Rot. Bonds14

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

N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (PubChem CID 4643986) has the molecular formula C31H35N3O6S and a molecular weight of 577.70 g/mol. Its IUPAC name is N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
PubChem CID4643986
Molecular FormulaC31H35N3O6S
Molecular Weight577.70 g/mol
Exact Mass577.22
IUPAC NameN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3ccc(OC)c(OC)c3)c3ccccc23)cc1OC
InChIInChI=1S/C31H35N3O6S/c1-37-25-11-9-21(17-27(25)39-3)13-14-32-30(35)20-41-29-19-34(24-8-6-5-7-23(24)29)16-15-33-31(36)22-10-12-26(38-2)28(18-22)40-4/h5-12,17-19H,13-16,20H2,1-4H3,(H,32,35)(H,33,36)
InChIKeyRSVYCKGHWMWELH-UHFFFAOYSA-N
XLogP4.56
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.70
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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]-3,4-dimethoxybenzamide?
The IUPAC name of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide (CID 4643986) is N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide is COc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3ccc(OC)c(OC)c3)c3ccccc23)cc1OC.
What is the InChIKey of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?
The InChIKey is RSVYCKGHWMWELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O6S/c1-37-25-11-9-21(17-27(25)39-3)13-14-32-30(35)20-41-29-19-34(24-8-6-5-7-23(24)29)16-15-33-31(36)22-10-12-26(38-2)28(18-22)40-4/h5-12,17-19H,13-16,20H2,1-4H3,(H,32,35)(H,33,36).
What are the key properties of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide?
N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-3,4-dimethoxybenzamide has a molecular weight of 577.70 g/mol, XLogP of 4.56, 14 rotatable bonds, 2 hydrogen bond donors, and 8 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]-3,4-dimethoxybenzamide is sourced from PubChem (CID 4643986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).