6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide

C26H29N2O4+ — CID 176545141

IUPAC6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cccc(C3CC3)[n+]1O)=CC(C1CCC(C)(O)CC1)=C=2
InChIInChI=1S/C26H28N2O4/c1-26(30)10-8-16(9-11-26)18-12-19-14-21(24(32-2)15-20(19)13-18)27-25(29)23-5-3-4-22(28(23)31)17-6-7-17/h3-5,12,14-17,30H,6-11H2,1-2H3,(H-,27,29,31)/p+1
InChIKeyVPJGRTHHEKYXSE-UHFFFAOYSA-O
MW433.53 g/mol
LogP2.39
Rot. Bonds5

About 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide

6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide (PubChem CID 176545141) has the molecular formula C26H29N2O4+ and a molecular weight of 433.53 g/mol. Its IUPAC name is 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide
PubChem CID176545141
Molecular FormulaC26H29N2O4+
Molecular Weight433.53 g/mol
Exact Mass433.21
IUPAC Name6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide
SMILESCOc1cc2c(cc1NC(=O)c1cccc(C3CC3)[n+]1O)=CC(C1CCC(C)(O)CC1)=C=2
InChIInChI=1S/C26H28N2O4/c1-26(30)10-8-16(9-11-26)18-12-19-14-21(24(32-2)15-20(19)13-18)27-25(29)23-5-3-4-22(28(23)31)17-6-7-17/h3-5,12,14-17,30H,6-11H2,1-2H3,(H-,27,29,31)/p+1
InChIKeyVPJGRTHHEKYXSE-UHFFFAOYSA-O
XLogP2.39
TPSA82.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide?
The IUPAC name of 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide (CID 176545141) is 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide.
What is the SMILES notation for 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide?
The canonical SMILES for 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide is COc1cc2c(cc1NC(=O)c1cccc(C3CC3)[n+]1O)=CC(C1CCC(C)(O)CC1)=C=2.
What is the InChIKey of 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide?
The InChIKey is VPJGRTHHEKYXSE-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H28N2O4/c1-26(30)10-8-16(9-11-26)18-12-19-14-21(24(32-2)15-20(19)13-18)27-25(29)23-5-3-4-22(28(23)31)17-6-7-17/h3-5,12,14-17,30H,6-11H2,1-2H3,(H-,27,29,31)/p+1.
What are the key properties of 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide?
6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide has a molecular weight of 433.53 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-1-hydroxy-N-[2-(4-hydroxy-4-methylcyclohexyl)-6-methoxyinden-5-yl]pyridin-1-ium-2-carboxamide is sourced from PubChem (CID 176545141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).