N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C23H26N4O2S — CID 140653739

IUPACN-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3ccc4c(c3)CCC4)C(c3ccccc3)C2)c1
InChIInChI=1S/C23H26N4O2S/c1-26-15-23(24-16-26)30(28,29)27-13-21(18-6-3-2-4-7-18)22(14-27)25-20-11-10-17-8-5-9-19(17)12-20/h2-4,6-7,10-12,15-16,21-22,25H,5,8-9,13-14H2,1H3
InChIKeyMUHHBKDFQGUQQW-UHFFFAOYSA-N
MW422.55 g/mol
LogP3.18
Rot. Bonds5

About N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine

N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 140653739) has the molecular formula C23H26N4O2S and a molecular weight of 422.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID140653739
Molecular FormulaC23H26N4O2S
Molecular Weight422.55 g/mol
Exact Mass422.18
IUPAC NameN-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3ccc4c(c3)CCC4)C(c3ccccc3)C2)c1
InChIInChI=1S/C23H26N4O2S/c1-26-15-23(24-16-26)30(28,29)27-13-21(18-6-3-2-4-7-18)22(14-27)25-20-11-10-17-8-5-9-19(17)12-20/h2-4,6-7,10-12,15-16,21-22,25H,5,8-9,13-14H2,1H3
InChIKeyMUHHBKDFQGUQQW-UHFFFAOYSA-N
XLogP3.18
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 140653739) is N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(Nc3ccc4c(c3)CCC4)C(c3ccccc3)C2)c1.
What is the InChIKey of N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is MUHHBKDFQGUQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O2S/c1-26-15-23(24-16-26)30(28,29)27-13-21(18-6-3-2-4-7-18)22(14-27)25-20-11-10-17-8-5-9-19(17)12-20/h2-4,6-7,10-12,15-16,21-22,25H,5,8-9,13-14H2,1H3.
What are the key properties of N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 422.55 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1H-inden-5-yl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 140653739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).