1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride

C26H38ClN3 — CID 171352338

IUPAC1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride
SMILESCCCCCc1cc2cc(C)cc(/N=C/c3[nH]c(C)c(CCCCC)c3C)c2[nH]1.Cl
InChIInChI=1S/C26H37N3.ClH/c1-6-8-10-12-22-16-21-14-18(3)15-24(26(21)29-22)27-17-25-19(4)23(20(5)28-25)13-11-9-7-2;/h14-17,28-29H,6-13H2,1-5H3;1H/b27-17+;
InChIKeyLOSPUDIMDFCVQJ-ZKDABKAQSA-N
MW428.06 g/mol
LogP8.06
Rot. Bonds10

About 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride

1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride (PubChem CID 171352338) has the molecular formula C26H38ClN3 and a molecular weight of 428.06 g/mol. Its IUPAC name is 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride.

Molecular Properties

Compound Name1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride
PubChem CID171352338
Molecular FormulaC26H38ClN3
Molecular Weight428.06 g/mol
Exact Mass427.28
IUPAC Name1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride
SMILESCCCCCc1cc2cc(C)cc(/N=C/c3[nH]c(C)c(CCCCC)c3C)c2[nH]1.Cl
InChIInChI=1S/C26H37N3.ClH/c1-6-8-10-12-22-16-21-14-18(3)15-24(26(21)29-22)27-17-25-19(4)23(20(5)28-25)13-11-9-7-2;/h14-17,28-29H,6-13H2,1-5H3;1H/b27-17+;
InChIKeyLOSPUDIMDFCVQJ-ZKDABKAQSA-N
XLogP8.06
TPSA43.94 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.06
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride?
The IUPAC name of 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride (CID 171352338) is 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride.
What is the SMILES notation for 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride?
The canonical SMILES for 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride is CCCCCc1cc2cc(C)cc(/N=C/c3[nH]c(C)c(CCCCC)c3C)c2[nH]1.Cl.
What is the InChIKey of 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride?
The InChIKey is LOSPUDIMDFCVQJ-ZKDABKAQSA-N. The full InChI is InChI=1S/C26H37N3.ClH/c1-6-8-10-12-22-16-21-14-18(3)15-24(26(21)29-22)27-17-25-19(4)23(20(5)28-25)13-11-9-7-2;/h14-17,28-29H,6-13H2,1-5H3;1H/b27-17+;.
What are the key properties of 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride?
1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride has a molecular weight of 428.06 g/mol, XLogP of 8.06, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethyl-4-pentyl-1H-pyrrol-2-yl)-N-(5-methyl-2-pentyl-1H-indol-7-yl)methanimine;hydrochloride is sourced from PubChem (CID 171352338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).