6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine

C27H28ClN3O — CID 11619220

IUPAC6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C27H28ClN3O/c1-2-3-6-18-32-22-14-12-20(13-15-22)25-16-17-26(23-9-4-5-10-24(23)28)31(25)19-21-8-7-11-27(29)30-21/h4-5,7-17H,2-3,6,18-19H2,1H3,(H2,29,30)
InChIKeyMFVREGCSTSILCV-UHFFFAOYSA-N
MW445.99 g/mol
LogP7.07
Rot. Bonds9

About 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine

6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (PubChem CID 11619220) has the molecular formula C27H28ClN3O and a molecular weight of 445.99 g/mol. Its IUPAC name is 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.

Molecular Properties

Compound Name6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
PubChem CID11619220
Molecular FormulaC27H28ClN3O
Molecular Weight445.99 g/mol
Exact Mass445.19
IUPAC Name6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine
SMILESCCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1
InChIInChI=1S/C27H28ClN3O/c1-2-3-6-18-32-22-14-12-20(13-15-22)25-16-17-26(23-9-4-5-10-24(23)28)31(25)19-21-8-7-11-27(29)30-21/h4-5,7-17H,2-3,6,18-19H2,1H3,(H2,29,30)
InChIKeyMFVREGCSTSILCV-UHFFFAOYSA-N
XLogP7.07
TPSA53.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.99
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The IUPAC name of 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine (CID 11619220) is 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine.
What is the SMILES notation for 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The canonical SMILES for 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is CCCCCOc1ccc(-c2ccc(-c3ccccc3Cl)n2Cc2cccc(N)n2)cc1.
What is the InChIKey of 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
The InChIKey is MFVREGCSTSILCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O/c1-2-3-6-18-32-22-14-12-20(13-15-22)25-16-17-26(23-9-4-5-10-24(23)28)31(25)19-21-8-7-11-27(29)30-21/h4-5,7-17H,2-3,6,18-19H2,1H3,(H2,29,30).
What are the key properties of 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine?
6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine has a molecular weight of 445.99 g/mol, XLogP of 7.07, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-(2-chlorophenyl)-5-(4-pentoxyphenyl)pyrrol-1-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 11619220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).