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

C30H34ClN3O3 — CID 11627762

IUPAC3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol
SMILESCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)n2)cc1
InChIInChI=1S/C30H34ClN3O3/c1-2-3-6-19-36-24-13-10-22(11-14-24)27-15-16-28(25-8-4-5-9-26(25)31)34(27)21-23-12-17-29(30(32)33-23)37-20-7-18-35/h4-5,8-17,35H,2-3,6-7,18-21H2,1H3,(H2,32,33)
InChIKeyWRNFNHDMWUCAET-UHFFFAOYSA-N
MW520.07 g/mol
LogP6.83
Rot. Bonds13

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

3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol (PubChem CID 11627762) has the molecular formula C30H34ClN3O3 and a molecular weight of 520.07 g/mol. Its IUPAC name is 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol
PubChem CID11627762
Molecular FormulaC30H34ClN3O3
Molecular Weight520.07 g/mol
Exact Mass519.23
IUPAC Name3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol
SMILESCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)n2)cc1
InChIInChI=1S/C30H34ClN3O3/c1-2-3-6-19-36-24-13-10-22(11-14-24)27-15-16-28(25-8-4-5-9-26(25)31)34(27)21-23-12-17-29(30(32)33-23)37-20-7-18-35/h4-5,8-17,35H,2-3,6-7,18-21H2,1H3,(H2,32,33)
InChIKeyWRNFNHDMWUCAET-UHFFFAOYSA-N
XLogP6.83
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.07
LogP ≤ 56.83
H-Bond Donors ≤ 52
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 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol?
The IUPAC name of 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol (CID 11627762) is 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol.
What is the SMILES notation for 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol?
The canonical SMILES for 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol is CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2ccc(OCCCO)c(N)n2)cc1.
What is the InChIKey of 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol?
The InChIKey is WRNFNHDMWUCAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClN3O3/c1-2-3-6-19-36-24-13-10-22(11-14-24)27-15-16-28(25-8-4-5-9-26(25)31)34(27)21-23-12-17-29(30(32)33-23)37-20-7-18-35/h4-5,8-17,35H,2-3,6-7,18-21H2,1H3,(H2,32,33).
What are the key properties of 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol?
3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol has a molecular weight of 520.07 g/mol, XLogP of 6.83, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]-3-pyridinyl]oxy]propan-1-ol is sourced from PubChem (CID 11627762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).