2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol

C29H33ClN4O2 — CID 11684817

IUPAC2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol
SMILESCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1
InChIInChI=1S/C29H33ClN4O2/c1-2-3-6-19-36-23-12-9-21(10-13-23)27-15-16-28(24-7-4-5-8-25(24)30)34(27)20-22-11-14-26(29(31)33-22)32-17-18-35/h4-5,7-16,32,35H,2-3,6,17-20H2,1H3,(H2,31,33)
InChIKeyJUOGTZUVNDFPCE-UHFFFAOYSA-N
MW505.06 g/mol
LogP6.47
Rot. Bonds12

About 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol

2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol (PubChem CID 11684817) has the molecular formula C29H33ClN4O2 and a molecular weight of 505.06 g/mol. Its IUPAC name is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol.

Molecular Properties

Compound Name2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol
PubChem CID11684817
Molecular FormulaC29H33ClN4O2
Molecular Weight505.06 g/mol
Exact Mass504.23
IUPAC Name2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol
SMILESCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1
InChIInChI=1S/C29H33ClN4O2/c1-2-3-6-19-36-23-12-9-21(10-13-23)27-15-16-28(24-7-4-5-8-25(24)30)34(27)20-22-11-14-26(29(31)33-22)32-17-18-35/h4-5,7-16,32,35H,2-3,6,17-20H2,1H3,(H2,31,33)
InChIKeyJUOGTZUVNDFPCE-UHFFFAOYSA-N
XLogP6.47
TPSA85.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 56.47
H-Bond Donors ≤ 53
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 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol?
The IUPAC name of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol (CID 11684817) is 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol.
What is the SMILES notation for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol?
The canonical SMILES for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol is CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(NCCO)c(N)n2)cc1.
What is the InChIKey of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol?
The InChIKey is JUOGTZUVNDFPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O2/c1-2-3-6-19-36-23-12-9-21(10-13-23)27-15-16-28(24-7-4-5-8-25(24)30)34(27)20-22-11-14-26(29(31)33-22)32-17-18-35/h4-5,7-16,32,35H,2-3,6,17-20H2,1H3,(H2,31,33).
What are the key properties of 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol?
2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol has a molecular weight of 505.06 g/mol, XLogP of 6.47, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]amino]ethanol is sourced from PubChem (CID 11684817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).