(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide

About (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide

(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide (PubChem CID 66846144) has the molecular formula C31H37N3O5S and a molecular weight of 563.72 g/mol. Its IUPAC name is (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide
PubChem CID	66846144
Molecular Formula	C31H37N3O5S
Molecular Weight	563.72 g/mol
Exact Mass	563.25
IUPAC Name	(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide
SMILES	CN(C)C(=O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1
InChI	InChI=1S/C31H37N3O5S/c1-31(2,3)24-12-16-26(17-13-24)40(37,38)34-27-9-7-6-8-23(27)21-28(34)30(36)32-18-19-39-25-14-10-22(11-15-25)20-29(35)33(4)5/h6-17,28H,18-21H2,1-5H3,(H,32,36)/t28-/m0/s1
InChIKey	QFAGLEYPXRTSMN-NDEPHWFRSA-N
XLogP	3.93
TPSA	96.02 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.72
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide?

The IUPAC name of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide (CID 66846144) is (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide.

What is the SMILES notation for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide?

The canonical SMILES for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide is CN(C)C(=O)Cc1ccc(OCCNC(=O)[C@@H]2Cc3ccccc3N2S(=O)(=O)c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide?

The InChIKey is QFAGLEYPXRTSMN-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H37N3O5S/c1-31(2,3)24-12-16-26(17-13-24)40(37,38)34-27-9-7-6-8-23(27)21-28(34)30(36)32-18-19-39-25-14-10-22(11-15-25)20-29(35)33(4)5/h6-17,28H,18-21H2,1-5H3,(H,32,36)/t28-/m0/s1.

What are the key properties of (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide?

(2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide has a molecular weight of 563.72 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(4-tert-butylphenyl)sulfonyl-N-[2-[4-[2-(dimethylamino)-2-oxoethyl]phenoxy]ethyl]-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 66846144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).