N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide

C27H22Cl2N2O3S2 — CID 44627074

IUPACN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide
SMILESCn1cc(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIInChI=1S/C27H22Cl2N2O3S2/c1-31-16-21(14-17-9-10-18-5-2-3-6-20(18)13-17)26-19(7-4-8-23(26)31)11-12-24(32)30-36(33,34)25-15-22(28)27(29)35-25/h2-10,13,15-16H,11-12,14H2,1H3,(H,30,32)
InChIKeyFFICDCLYEXZTKB-UHFFFAOYSA-N
MW557.52 g/mol
LogP6.73
Rot. Bonds7

About N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide

N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide (PubChem CID 44627074) has the molecular formula C27H22Cl2N2O3S2 and a molecular weight of 557.52 g/mol. Its IUPAC name is N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide.

Molecular Properties

Compound NameN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide
PubChem CID44627074
Molecular FormulaC27H22Cl2N2O3S2
Molecular Weight557.52 g/mol
Exact Mass556.04
IUPAC NameN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide
SMILESCn1cc(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21
InChIInChI=1S/C27H22Cl2N2O3S2/c1-31-16-21(14-17-9-10-18-5-2-3-6-20(18)13-17)26-19(7-4-8-23(26)31)11-12-24(32)30-36(33,34)25-15-22(28)27(29)35-25/h2-10,13,15-16H,11-12,14H2,1H3,(H,30,32)
InChIKeyFFICDCLYEXZTKB-UHFFFAOYSA-N
XLogP6.73
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.52
LogP ≤ 56.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide?
The IUPAC name of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide (CID 44627074) is N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide.
What is the SMILES notation for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide?
The canonical SMILES for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide is Cn1cc(Cc2ccc3ccccc3c2)c2c(CCC(=O)NS(=O)(=O)c3cc(Cl)c(Cl)s3)cccc21.
What is the InChIKey of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide?
The InChIKey is FFICDCLYEXZTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O3S2/c1-31-16-21(14-17-9-10-18-5-2-3-6-20(18)13-17)26-19(7-4-8-23(26)31)11-12-24(32)30-36(33,34)25-15-22(28)27(29)35-25/h2-10,13,15-16H,11-12,14H2,1H3,(H,30,32).
What are the key properties of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide?
N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide has a molecular weight of 557.52 g/mol, XLogP of 6.73, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[1-methyl-3-(naphthalen-2-ylmethyl)indol-4-yl]propanamide is sourced from PubChem (CID 44627074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).