(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium

C29H23N2+ — CID 170202857

IUPAC(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCC1=CC(c2ccccc2[C@H]2c3ccccc3-c3cccc[n+]32)N=C1c1ccccc1
InChIInChI=1S/C29H23N2/c1-20-19-26(30-28(20)21-11-3-2-4-12-21)22-13-5-7-15-24(22)29-25-16-8-6-14-23(25)27-17-9-10-18-31(27)29/h2-19,26,29H,1H3/q+1/t26?,29-/m0/s1
InChIKeyHUEIRYRMEAVHJV-BTMGADRYSA-N
MW399.52 g/mol
LogP6.08
Rot. Bonds3

About (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium

(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium (PubChem CID 170202857) has the molecular formula C29H23N2+ and a molecular weight of 399.52 g/mol. Its IUPAC name is (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium.

Molecular Properties

Compound Name(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium
PubChem CID170202857
Molecular FormulaC29H23N2+
Molecular Weight399.52 g/mol
Exact Mass399.19
IUPAC Name(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium
SMILESCC1=CC(c2ccccc2[C@H]2c3ccccc3-c3cccc[n+]32)N=C1c1ccccc1
InChIInChI=1S/C29H23N2/c1-20-19-26(30-28(20)21-11-3-2-4-12-21)22-13-5-7-15-24(22)29-25-16-8-6-14-23(25)27-17-9-10-18-31(27)29/h2-19,26,29H,1H3/q+1/t26?,29-/m0/s1
InChIKeyHUEIRYRMEAVHJV-BTMGADRYSA-N
XLogP6.08
TPSA16.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.52
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium?
The IUPAC name of (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium (CID 170202857) is (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium.
What is the SMILES notation for (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium?
The canonical SMILES for (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium is CC1=CC(c2ccccc2[C@H]2c3ccccc3-c3cccc[n+]32)N=C1c1ccccc1.
What is the InChIKey of (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium?
The InChIKey is HUEIRYRMEAVHJV-BTMGADRYSA-N. The full InChI is InChI=1S/C29H23N2/c1-20-19-26(30-28(20)21-11-3-2-4-12-21)22-13-5-7-15-24(22)29-25-16-8-6-14-23(25)27-17-9-10-18-31(27)29/h2-19,26,29H,1H3/q+1/t26?,29-/m0/s1.
What are the key properties of (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium?
(6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium has a molecular weight of 399.52 g/mol, XLogP of 6.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[2-(4-methyl-5-phenyl-2H-pyrrol-2-yl)phenyl]-6H-pyrido[2,1-a]isoindol-5-ium is sourced from PubChem (CID 170202857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).