3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide

C28H24N2O5S2 — CID 70790925

IUPAC3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide
SMILESO=C(CCc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)c1cccs1
InChIInChI=1S/C28H24N2O5S2/c31-24(29-37(33)25-9-4-16-36-25)13-12-21-7-3-8-23-26(21)30(27(32)28(23)34-14-15-35-28)18-19-10-11-20-5-1-2-6-22(20)17-19/h1-11,16-17H,12-15,18H2,(H,29,31)
InChIKeyRRKVCLLBOVSFEL-UHFFFAOYSA-N
MW532.64 g/mol
LogP4.42
Rot. Bonds7

About 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide

3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide (PubChem CID 70790925) has the molecular formula C28H24N2O5S2 and a molecular weight of 532.64 g/mol. Its IUPAC name is 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide.

Molecular Properties

Compound Name3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide
PubChem CID70790925
Molecular FormulaC28H24N2O5S2
Molecular Weight532.64 g/mol
Exact Mass532.11
IUPAC Name3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide
SMILESO=C(CCc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)c1cccs1
InChIInChI=1S/C28H24N2O5S2/c31-24(29-37(33)25-9-4-16-36-25)13-12-21-7-3-8-23-26(21)30(27(32)28(23)34-14-15-35-28)18-19-10-11-20-5-1-2-6-22(20)17-19/h1-11,16-17H,12-15,18H2,(H,29,31)
InChIKeyRRKVCLLBOVSFEL-UHFFFAOYSA-N
XLogP4.42
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.64
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide?
The IUPAC name of 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide (CID 70790925) is 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide.
What is the SMILES notation for 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide?
The canonical SMILES for 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide is O=C(CCc1cccc2c1N(Cc1ccc3ccccc3c1)C(=O)C21OCCO1)NS(=O)c1cccs1.
What is the InChIKey of 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide?
The InChIKey is RRKVCLLBOVSFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O5S2/c31-24(29-37(33)25-9-4-16-36-25)13-12-21-7-3-8-23-26(21)30(27(32)28(23)34-14-15-35-28)18-19-10-11-20-5-1-2-6-22(20)17-19/h1-11,16-17H,12-15,18H2,(H,29,31).
What are the key properties of 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide?
3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide has a molecular weight of 532.64 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1'-(naphthalen-2-ylmethyl)-2'-oxospiro[1,3-dioxolane-2,3'-indole]-7'-yl]-N-thiophen-2-ylsulfinylpropanamide is sourced from PubChem (CID 70790925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).