1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide

C24H20ClN3O3 — CID 155520641

IUPAC1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
SMILESCN(C(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1)c1ccccc1
InChIInChI=1S/C24H20ClN3O3/c1-28(17-8-3-2-4-9-17)24(31)16-7-5-6-15(14-16)23(30)27-26-20-12-10-18-19(25)11-13-21(29)22(18)20/h2-9,11,13-14,29H,10,12H2,1H3,(H,27,30)/b26-20+
InChIKeyYHRRELABTIVFSF-LHLOQNFPSA-N
MW433.90 g/mol
LogP4.40
Rot. Bonds4

About 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide

1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide (PubChem CID 155520641) has the molecular formula C24H20ClN3O3 and a molecular weight of 433.90 g/mol. Its IUPAC name is 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
PubChem CID155520641
Molecular FormulaC24H20ClN3O3
Molecular Weight433.90 g/mol
Exact Mass433.12
IUPAC Name1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide
SMILESCN(C(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1)c1ccccc1
InChIInChI=1S/C24H20ClN3O3/c1-28(17-8-3-2-4-9-17)24(31)16-7-5-6-15(14-16)23(30)27-26-20-12-10-18-19(25)11-13-21(29)22(18)20/h2-9,11,13-14,29H,10,12H2,1H3,(H,27,30)/b26-20+
InChIKeyYHRRELABTIVFSF-LHLOQNFPSA-N
XLogP4.40
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.90
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide?
The IUPAC name of 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide (CID 155520641) is 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide?
The canonical SMILES for 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide is CN(C(=O)c1cccc(C(=O)N/N=C2\CCc3c(Cl)ccc(O)c32)c1)c1ccccc1.
What is the InChIKey of 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide?
The InChIKey is YHRRELABTIVFSF-LHLOQNFPSA-N. The full InChI is InChI=1S/C24H20ClN3O3/c1-28(17-8-3-2-4-9-17)24(31)16-7-5-6-15(14-16)23(30)27-26-20-12-10-18-19(25)11-13-21(29)22(18)20/h2-9,11,13-14,29H,10,12H2,1H3,(H,27,30)/b26-20+.
What are the key properties of 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide?
1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide has a molecular weight of 433.90 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-3-N-methyl-3-N-phenylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 155520641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).