N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

C29H22N4O2 — CID 4007651

IUPACN-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESCc1c(C=NNC(=O)c2cc3ccccc3cc2O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C29H22N4O2/c1-19-26(17-31-32-29(35)25-14-20-8-2-3-9-21(20)15-28(25)34)24-12-6-7-13-27(24)33(19)18-23-11-5-4-10-22(23)16-30/h2-15,17,34H,18H2,1H3,(H,32,35)
InChIKeyHBNWDMGQZPNXII-UHFFFAOYSA-N
MW458.52 g/mol
LogP5.49
Rot. Bonds5

About N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide

N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (PubChem CID 4007651) has the molecular formula C29H22N4O2 and a molecular weight of 458.52 g/mol. Its IUPAC name is N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
PubChem CID4007651
Molecular FormulaC29H22N4O2
Molecular Weight458.52 g/mol
Exact Mass458.17
IUPAC NameN-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide
SMILESCc1c(C=NNC(=O)c2cc3ccccc3cc2O)c2ccccc2n1Cc1ccccc1C#N
InChIInChI=1S/C29H22N4O2/c1-19-26(17-31-32-29(35)25-14-20-8-2-3-9-21(20)15-28(25)34)24-12-6-7-13-27(24)33(19)18-23-11-5-4-10-22(23)16-30/h2-15,17,34H,18H2,1H3,(H,32,35)
InChIKeyHBNWDMGQZPNXII-UHFFFAOYSA-N
XLogP5.49
TPSA90.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.52
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_acyl_naphthol(22)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]acetamide
CID 126025553
3-chloro-N-[1-[2-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 4554644
N-[(Z)-[2-methyl-1-(naphthalen-1-ylmethyl)indol-3-yl]methylideneamino]-4-propoxybenzamide
CID 92659209
N-[[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 4665748
2-[[3-[(Z)-[(2-methoxyphenyl)methylhydrazinylidene]methyl]-2-methylindol-1-yl]methyl]benzonitrile
CID 29148524
2-hydroxy-N-[(E)-(2-methyl-1-prop-2-ynylindol-3-yl)methylideneamino]benzamide
CID 21380028
N-[(Z)-[1-[(2-cyanophenyl)methyl]indol-3-yl]methylideneamino]-2-hydroxy-4-methoxybenzamide
CID 126396339
3-hydroxy-N-[(2,4,6-trimethylphenyl)methylideneamino]naphthalene-2-carboxamide
CID 5222816
N-[(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 4615384
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 46501991
N-[(E)-(1-benzyl-2-methylindol-3-yl)methylideneamino]-4-methoxybenzamide
CID 6883031
N-[(Z)-[1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148711

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide (CID 4007651) is N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is Cc1c(C=NNC(=O)c2cc3ccccc3cc2O)c2ccccc2n1Cc1ccccc1C#N.
What is the InChIKey of N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
The InChIKey is HBNWDMGQZPNXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N4O2/c1-19-26(17-31-32-29(35)25-14-20-8-2-3-9-21(20)15-28(25)34)24-12-6-7-13-27(24)33(19)18-23-11-5-4-10-22(23)16-30/h2-15,17,34H,18H2,1H3,(H,32,35).
What are the key properties of N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide?
N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide has a molecular weight of 458.52 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-cyanophenyl)methyl]-2-methylindol-3-yl]methylideneamino]-3-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 4007651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).