1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid

C35H28N3O2+ — CID 77439746

IUPAC1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid
SMILESC[n+]1cc(C(=O)O)ccc1C=Cc1ccc2c(c1)CCN2c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C35H27N3O2/c1-36-23-26(35(39)40)13-15-27(36)14-11-24-12-17-32-25(21-24)19-20-37(32)29-16-18-34-31(22-29)30-9-5-6-10-33(30)38(34)28-7-3-2-4-8-28/h2-18,21-23H,19-20H2,1H3/p+1
InChIKeyGASRFDPSAWSKLH-UHFFFAOYSA-O
MW522.63 g/mol
LogP7.17
Rot. Bonds5

About 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid

1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid (PubChem CID 77439746) has the molecular formula C35H28N3O2+ and a molecular weight of 522.63 g/mol. Its IUPAC name is 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid
PubChem CID77439746
Molecular FormulaC35H28N3O2+
Molecular Weight522.63 g/mol
Exact Mass522.22
IUPAC Name1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid
SMILESC[n+]1cc(C(=O)O)ccc1C=Cc1ccc2c(c1)CCN2c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C35H27N3O2/c1-36-23-26(35(39)40)13-15-27(36)14-11-24-12-17-32-25(21-24)19-20-37(32)29-16-18-34-31(22-29)30-9-5-6-10-33(30)38(34)28-7-3-2-4-8-28/h2-18,21-23H,19-20H2,1H3/p+1
InChIKeyGASRFDPSAWSKLH-UHFFFAOYSA-O
XLogP7.17
TPSA49.35 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.63
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[(E)-2-phenylethenyl]-2,3-dihydroindol-1-yl]benzoate
CID 101353795
3-[1-(4-carbazol-9-ylphenyl)-3,4-dihydro-2H-quinolin-6-yl]-2-cyanoprop-2-enoic acid
CID 91395337
bis[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]methanone
CID 102359107
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
methyl 9-phenylcarbazole-3-carboxylate
CID 164892004
3-carbazol-9-yl-9-phenylcarbazole;ethane
CID 145117169
2-oxo-2-(9-phenylcarbazol-3-yl)acetic acid
CID 22287027
4-[3-(3-carbazol-9-ylcarbazol-9-yl)carbazol-9-yl]benzaldehyde
CID 24814953
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
(Z)-2-cyano-3-[4-[3,6-di(carbazol-9-yl)carbazol-9-yl]phenyl]prop-2-enoic acid
CID 177404494
(2E,4E,6E)-7-[1-[9-(4-butan-2-ylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]-2-cyano-7-[1-[9-(4-propylphenyl)carbazol-2-yl]-2,3-dihydroindol-5-yl]hepta-2,4,6-trienoic acid
CID 88907079

Frequently Asked Questions

What is the IUPAC name of 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid (CID 77439746) is 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid is C[n+]1cc(C(=O)O)ccc1C=Cc1ccc2c(c1)CCN2c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid?
The InChIKey is GASRFDPSAWSKLH-UHFFFAOYSA-O. The full InChI is InChI=1S/C35H27N3O2/c1-36-23-26(35(39)40)13-15-27(36)14-11-24-12-17-32-25(21-24)19-20-37(32)29-16-18-34-31(22-29)30-9-5-6-10-33(30)38(34)28-7-3-2-4-8-28/h2-18,21-23H,19-20H2,1H3/p+1.
What are the key properties of 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid?
1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid has a molecular weight of 522.63 g/mol, XLogP of 7.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-6-[2-[1-(9-phenylcarbazol-3-yl)-2,3-dihydroindol-5-yl]ethenyl]pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 77439746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).