3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid

C30H31N3O3 — CID 135837957

IUPAC3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
SMILESCC1CCCC(C)N1Cc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C30H31N3O3/c1-19-7-6-8-20(2)33(19)18-21-11-14-24(15-12-21)31-28(22-9-4-3-5-10-22)27-25-16-13-23(30(35)36)17-26(25)32-29(27)34/h3-5,9-17,19-20,32,34H,6-8,18H2,1-2H3,(H,35,36)/b31-28+
InChIKeyOULPDEKIVVFWFR-CCFHIKDMSA-N
MW481.60 g/mol
LogP6.50
Rot. Bonds6

About 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid

3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid (PubChem CID 135837957) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid.

Molecular Properties

Compound Name3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
PubChem CID135837957
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid
SMILESCC1CCCC(C)N1Cc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1
InChIInChI=1S/C30H31N3O3/c1-19-7-6-8-20(2)33(19)18-21-11-14-24(15-12-21)31-28(22-9-4-3-5-10-22)27-25-16-13-23(30(35)36)17-26(25)32-29(27)34/h3-5,9-17,19-20,32,34H,6-8,18H2,1-2H3,(H,35,36)/b31-28+
InChIKeyOULPDEKIVVFWFR-CCFHIKDMSA-N
XLogP6.50
TPSA88.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.60
LogP ≤ 56.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The IUPAC name of 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid (CID 135837957) is 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid.
What is the SMILES notation for 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The canonical SMILES for 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid is CC1CCCC(C)N1Cc1ccc(/N=C(\c2ccccc2)c2c(O)[nH]c3cc(C(=O)O)ccc23)cc1.
What is the InChIKey of 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
The InChIKey is OULPDEKIVVFWFR-CCFHIKDMSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-19-7-6-8-20(2)33(19)18-21-11-14-24(15-12-21)31-28(22-9-4-3-5-10-22)27-25-16-13-23(30(35)36)17-26(25)32-29(27)34/h3-5,9-17,19-20,32,34H,6-8,18H2,1-2H3,(H,35,36)/b31-28+.
What are the key properties of 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid?
3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid has a molecular weight of 481.60 g/mol, XLogP of 6.50, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-[4-[(2,6-dimethylpiperidin-1-yl)methyl]phenyl]-C-phenylcarbonimidoyl]-2-hydroxy-1H-indole-6-carboxylic acid is sourced from PubChem (CID 135837957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).