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

C22H22ClN3O3 — CID 155512516

IUPAC3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C22H22ClN3O3/c23-17-9-11-19(27)20-16(17)8-10-18(20)25-26-22(29)14-5-3-4-13(12-14)21(28)24-15-6-1-2-7-15/h3-5,9,11-12,15,27H,1-2,6-8,10H2,(H,24,28)(H,26,29)/b25-18+
InChIKeyINSFEQBMVWFFLC-XIEYBQDHSA-N
MW411.89 g/mol
LogP3.80
Rot. Bonds4

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

3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide (PubChem CID 155512516) has the molecular formula C22H22ClN3O3 and a molecular weight of 411.89 g/mol. Its IUPAC name is 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide
PubChem CID155512516
Molecular FormulaC22H22ClN3O3
Molecular Weight411.89 g/mol
Exact Mass411.13
IUPAC Name3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide
SMILESO=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(C(=O)NC2CCCC2)c1
InChIInChI=1S/C22H22ClN3O3/c23-17-9-11-19(27)20-16(17)8-10-18(20)25-26-22(29)14-5-3-4-13(12-14)21(28)24-15-6-1-2-7-15/h3-5,9,11-12,15,27H,1-2,6-8,10H2,(H,24,28)(H,26,29)/b25-18+
InChIKeyINSFEQBMVWFFLC-XIEYBQDHSA-N
XLogP3.80
TPSA90.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.89
LogP ≤ 53.80
H-Bond Donors ≤ 53
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 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide (CID 155512516) is 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide is O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(C(=O)NC2CCCC2)c1.
What is the InChIKey of 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide?
The InChIKey is INSFEQBMVWFFLC-XIEYBQDHSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c23-17-9-11-19(27)20-16(17)8-10-18(20)25-26-22(29)14-5-3-4-13(12-14)21(28)24-15-6-1-2-7-15/h3-5,9,11-12,15,27H,1-2,6-8,10H2,(H,24,28)(H,26,29)/b25-18+.
What are the key properties of 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide?
3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide has a molecular weight of 411.89 g/mol, XLogP of 3.80, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(E)-(4-chloro-7-hydroxy-2,3-dihydroinden-1-ylidene)amino]-1-N-cyclopentylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 155512516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).