N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide

C32H26N4O3 — CID 40830884

IUPACN-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide
SMILESCc1ccc2nc(-c3ccc(OCC(=O)N/N=C4/C(=O)N[C@@H]5C=CC=C[C@H]45)cc3)cc(-c3ccccc3)c2c1
InChIInChI=1S/C32H26N4O3/c1-20-11-16-28-26(17-20)25(21-7-3-2-4-8-21)18-29(33-28)22-12-14-23(15-13-22)39-19-30(37)35-36-31-24-9-5-6-10-27(24)34-32(31)38/h2-18,24,27H,19H2,1H3,(H,34,38)(H,35,37)/b36-31+/t24-,27+/m0/s1
InChIKeyXVGRVVKQEFZSKR-CTBCTLBNSA-N
MW514.59 g/mol
LogP4.97
Rot. Bonds6

About N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide

N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide (PubChem CID 40830884) has the molecular formula C32H26N4O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide.

Molecular Properties

Compound NameN-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide
PubChem CID40830884
Molecular FormulaC32H26N4O3
Molecular Weight514.59 g/mol
Exact Mass514.20
IUPAC NameN-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide
SMILESCc1ccc2nc(-c3ccc(OCC(=O)N/N=C4/C(=O)N[C@@H]5C=CC=C[C@H]45)cc3)cc(-c3ccccc3)c2c1
InChIInChI=1S/C32H26N4O3/c1-20-11-16-28-26(17-20)25(21-7-3-2-4-8-21)18-29(33-28)22-12-14-23(15-13-22)39-19-30(37)35-36-31-24-9-5-6-10-27(24)34-32(31)38/h2-18,24,27H,19H2,1H3,(H,34,38)(H,35,37)/b36-31+/t24-,27+/m0/s1
InChIKeyXVGRVVKQEFZSKR-CTBCTLBNSA-N
XLogP4.97
TPSA92.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 54.97
H-Bond Donors ≤ 52
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-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide?
The IUPAC name of N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide (CID 40830884) is N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide.
What is the SMILES notation for N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide?
The canonical SMILES for N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide is Cc1ccc2nc(-c3ccc(OCC(=O)N/N=C4/C(=O)N[C@@H]5C=CC=C[C@H]45)cc3)cc(-c3ccccc3)c2c1.
What is the InChIKey of N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide?
The InChIKey is XVGRVVKQEFZSKR-CTBCTLBNSA-N. The full InChI is InChI=1S/C32H26N4O3/c1-20-11-16-28-26(17-20)25(21-7-3-2-4-8-21)18-29(33-28)22-12-14-23(15-13-22)39-19-30(37)35-36-31-24-9-5-6-10-27(24)34-32(31)38/h2-18,24,27H,19H2,1H3,(H,34,38)(H,35,37)/b36-31+/t24-,27+/m0/s1.
What are the key properties of N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide?
N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide has a molecular weight of 514.59 g/mol, XLogP of 4.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3aS,7aR)-2-oxo-3a,7a-dihydro-1H-indol-3-ylidene]amino]-2-[4-(6-methyl-4-phenylquinolin-2-yl)phenoxy]acetamide is sourced from PubChem (CID 40830884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).