N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide

C25H26Cl2N2O2 — CID 166323122

IUPACN-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C2c3cc(Cl)cc(Cl)c3CC2O)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C25H26Cl2N2O2/c1-14-10-19(16(3)29(14)15(2)17-8-6-5-7-9-17)25(31)28(4)24-21-11-18(26)12-22(27)20(21)13-23(24)30/h5-12,15,23-24,30H,13H2,1-4H3
InChIKeyUPKWJYKIUAWGDV-UHFFFAOYSA-N
MW457.40 g/mol
LogP5.75
Rot. Bonds4

About N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide

N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide (PubChem CID 166323122) has the molecular formula C25H26Cl2N2O2 and a molecular weight of 457.40 g/mol. Its IUPAC name is N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
PubChem CID166323122
Molecular FormulaC25H26Cl2N2O2
Molecular Weight457.40 g/mol
Exact Mass456.14
IUPAC NameN-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)C2c3cc(Cl)cc(Cl)c3CC2O)c(C)n1C(C)c1ccccc1
InChIInChI=1S/C25H26Cl2N2O2/c1-14-10-19(16(3)29(14)15(2)17-8-6-5-7-9-17)25(31)28(4)24-21-11-18(26)12-22(27)20(21)13-23(24)30/h5-12,15,23-24,30H,13H2,1-4H3
InChIKeyUPKWJYKIUAWGDV-UHFFFAOYSA-N
XLogP5.75
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.40
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The IUPAC name of N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide (CID 166323122) is N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide.
What is the SMILES notation for N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The canonical SMILES for N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide is Cc1cc(C(=O)N(C)C2c3cc(Cl)cc(Cl)c3CC2O)c(C)n1C(C)c1ccccc1.
What is the InChIKey of N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
The InChIKey is UPKWJYKIUAWGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N2O2/c1-14-10-19(16(3)29(14)15(2)17-8-6-5-7-9-17)25(31)28(4)24-21-11-18(26)12-22(27)20(21)13-23(24)30/h5-12,15,23-24,30H,13H2,1-4H3.
What are the key properties of N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide?
N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide has a molecular weight of 457.40 g/mol, XLogP of 5.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,6-dichloro-2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N,2,5-trimethyl-1-(1-phenylethyl)pyrrole-3-carboxamide is sourced from PubChem (CID 166323122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).