N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide

C27H23ClN4O2 — CID 57396758

IUPACN-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(/C=N\NC(=O)c1cn(C)c3ccccc13)cn2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN4O2/c1-31-17-24(22-5-3-4-6-25(22)31)27(33)30-29-14-19-16-32(15-18-7-9-20(28)10-8-18)26-12-11-21(34-2)13-23(19)26/h3-14,16-17H,15H2,1-2H3,(H,30,33)/b29-14-
InChIKeyYXFSKWWVIRQDBC-NUJZUDFISA-N
MW470.96 g/mol
LogP5.61
Rot. Bonds6

About N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide

N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide (PubChem CID 57396758) has the molecular formula C27H23ClN4O2 and a molecular weight of 470.96 g/mol. Its IUPAC name is N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide
PubChem CID57396758
Molecular FormulaC27H23ClN4O2
Molecular Weight470.96 g/mol
Exact Mass470.15
IUPAC NameN-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide
SMILESCOc1ccc2c(c1)c(/C=N\NC(=O)c1cn(C)c3ccccc13)cn2Cc1ccc(Cl)cc1
InChIInChI=1S/C27H23ClN4O2/c1-31-17-24(22-5-3-4-6-25(22)31)27(33)30-29-14-19-16-32(15-18-7-9-20(28)10-8-18)26-12-11-21(34-2)13-23(19)26/h3-14,16-17H,15H2,1-2H3,(H,30,33)/b29-14-
InChIKeyYXFSKWWVIRQDBC-NUJZUDFISA-N
XLogP5.61
TPSA60.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.96
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide?
The IUPAC name of N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide (CID 57396758) is N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide.
What is the SMILES notation for N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide?
The canonical SMILES for N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide is COc1ccc2c(c1)c(/C=N\NC(=O)c1cn(C)c3ccccc13)cn2Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide?
The InChIKey is YXFSKWWVIRQDBC-NUJZUDFISA-N. The full InChI is InChI=1S/C27H23ClN4O2/c1-31-17-24(22-5-3-4-6-25(22)31)27(33)30-29-14-19-16-32(15-18-7-9-20(28)10-8-18)26-12-11-21(34-2)13-23(19)26/h3-14,16-17H,15H2,1-2H3,(H,30,33)/b29-14-.
What are the key properties of N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide?
N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide has a molecular weight of 470.96 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-[(4-chlorophenyl)methyl]-5-methoxyindol-3-yl]methylideneamino]-1-methylindole-3-carboxamide is sourced from PubChem (CID 57396758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).