tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate

C31H37N3O5S — CID 11526973

IUPACtert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate
SMILESCCS(=O)(=O)N1c2ccc(OCCCCN(C)C(=O)OC(C)(C)C)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C31H37N3O5S/c1-6-40(36,37)34-28-14-13-27(38-16-8-7-15-33(5)30(35)39-31(2,3)4)19-26(28)20-29(34)24-12-11-23-10-9-22(21-32)17-25(23)18-24/h9-14,17-19,29H,6-8,15-16,20H2,1-5H3
InChIKeyXRBMNKGJZRJNQW-UHFFFAOYSA-N
MW563.72 g/mol
LogP6.19
Rot. Bonds9

About tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate

tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate (PubChem CID 11526973) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate
PubChem CID11526973
Molecular FormulaC31H37N3O5S
Molecular Weight563.72 g/mol
Exact Mass563.25
IUPAC Nametert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate
SMILESCCS(=O)(=O)N1c2ccc(OCCCCN(C)C(=O)OC(C)(C)C)cc2CC1c1ccc2ccc(C#N)cc2c1
InChIInChI=1S/C31H37N3O5S/c1-6-40(36,37)34-28-14-13-27(38-16-8-7-15-33(5)30(35)39-31(2,3)4)19-26(28)20-29(34)24-12-11-23-10-9-22(21-32)17-25(23)18-24/h9-14,17-19,29H,6-8,15-16,20H2,1-5H3
InChIKeyXRBMNKGJZRJNQW-UHFFFAOYSA-N
XLogP6.19
TPSA99.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.72
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate (CID 11526973) is tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate is CCS(=O)(=O)N1c2ccc(OCCCCN(C)C(=O)OC(C)(C)C)cc2CC1c1ccc2ccc(C#N)cc2c1.
What is the InChIKey of tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate?
The InChIKey is XRBMNKGJZRJNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-6-40(36,37)34-28-14-13-27(38-16-8-7-15-33(5)30(35)39-31(2,3)4)19-26(28)20-29(34)24-12-11-23-10-9-22(21-32)17-25(23)18-24/h9-14,17-19,29H,6-8,15-16,20H2,1-5H3.
What are the key properties of tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate?
tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate has a molecular weight of 563.72 g/mol, XLogP of 6.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-(7-cyanonaphthalen-2-yl)-1-ethylsulfonyl-2,3-dihydroindol-5-yl]oxy]butyl]-N-methylcarbamate is sourced from PubChem (CID 11526973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).