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

C29H30FN3O4S — CID 4082797

IUPACN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
SMILESCOc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1OC
InChIInChI=1S/C29H30FN3O4S/c1-36-25-12-11-20(17-26(25)37-2)13-14-31-28(34)19-38-27-18-33(24-10-6-4-8-22(24)27)16-15-32-29(35)21-7-3-5-9-23(21)30/h3-12,17-18H,13-16,19H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyAWDHVNRCORZZTM-UHFFFAOYSA-N
MW535.64 g/mol
LogP4.68
Rot. Bonds12

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

N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (PubChem CID 4082797) has the molecular formula C29H30FN3O4S and a molecular weight of 535.64 g/mol. Its IUPAC name is N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
PubChem CID4082797
Molecular FormulaC29H30FN3O4S
Molecular Weight535.64 g/mol
Exact Mass535.19
IUPAC NameN-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide
SMILESCOc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1OC
InChIInChI=1S/C29H30FN3O4S/c1-36-25-12-11-20(17-26(25)37-2)13-14-31-28(34)19-38-27-18-33(24-10-6-4-8-22(24)27)16-15-32-29(35)21-7-3-5-9-23(21)30/h3-12,17-18H,13-16,19H2,1-2H3,(H,31,34)(H,32,35)
InChIKeyAWDHVNRCORZZTM-UHFFFAOYSA-N
XLogP4.68
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.64
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-2-fluorobenzamide?
The IUPAC name of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide (CID 4082797) is N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide is COc1ccc(CCNC(=O)CSc2cn(CCNC(=O)c3ccccc3F)c3ccccc23)cc1OC.
What is the InChIKey of N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide?
The InChIKey is AWDHVNRCORZZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O4S/c1-36-25-12-11-20(17-26(25)37-2)13-14-31-28(34)19-38-27-18-33(24-10-6-4-8-22(24)27)16-15-32-29(35)21-7-3-5-9-23(21)30/h3-12,17-18H,13-16,19H2,1-2H3,(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]-2-fluorobenzamide?
N-[2-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]sulfanylindol-1-yl]ethyl]-2-fluorobenzamide has a molecular weight of 535.64 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 6 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]-2-fluorobenzamide is sourced from PubChem (CID 4082797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).