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

C26H20Cl2N2O3S2 — CID 44627073

IUPACN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide
SMILESO=C(CCc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C26H20Cl2N2O3S2/c27-21-14-24(34-26(21)28)35(32,33)30-23(31)11-10-18-6-3-7-22-25(18)20(15-29-22)13-16-8-9-17-4-1-2-5-19(17)12-16/h1-9,12,14-15,29H,10-11,13H2,(H,30,31)
InChIKeyKAGYQSQUSNPDPD-UHFFFAOYSA-N
MW543.50 g/mol
LogP6.72
Rot. Bonds7

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

N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide (PubChem CID 44627073) has the molecular formula C26H20Cl2N2O3S2 and a molecular weight of 543.50 g/mol. Its IUPAC name is N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide.

Molecular Properties

Compound NameN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide
PubChem CID44627073
Molecular FormulaC26H20Cl2N2O3S2
Molecular Weight543.50 g/mol
Exact Mass542.03
IUPAC NameN-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide
SMILESO=C(CCc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1
InChIInChI=1S/C26H20Cl2N2O3S2/c27-21-14-24(34-26(21)28)35(32,33)30-23(31)11-10-18-6-3-7-22-25(18)20(15-29-22)13-16-8-9-17-4-1-2-5-19(17)12-16/h1-9,12,14-15,29H,10-11,13H2,(H,30,31)
InChIKeyKAGYQSQUSNPDPD-UHFFFAOYSA-N
XLogP6.72
TPSA79.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.50
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide?
The IUPAC name of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide (CID 44627073) is N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide.
What is the SMILES notation for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide?
The canonical SMILES for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide is O=C(CCc1cccc2[nH]cc(Cc3ccc4ccccc4c3)c12)NS(=O)(=O)c1cc(Cl)c(Cl)s1.
What is the InChIKey of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide?
The InChIKey is KAGYQSQUSNPDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20Cl2N2O3S2/c27-21-14-24(34-26(21)28)35(32,33)30-23(31)11-10-18-6-3-7-22-25(18)20(15-29-22)13-16-8-9-17-4-1-2-5-19(17)12-16/h1-9,12,14-15,29H,10-11,13H2,(H,30,31).
What are the key properties of N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide?
N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide has a molecular weight of 543.50 g/mol, XLogP of 6.72, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dichlorothiophen-2-yl)sulfonyl-3-[3-(naphthalen-2-ylmethyl)-1H-indol-4-yl]propanamide is sourced from PubChem (CID 44627073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).