5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one

C25H21ClN4O3 — CID 91175087

IUPAC5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one
SMILESCCNCc1ccc(/N=C(\c2ccc3oc(=O)[nH]c3c2)C2C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H21ClN4O3/c1-2-27-13-14-3-7-17(8-4-14)28-23(15-5-10-21-20(11-15)30-25(32)33-21)22-18-9-6-16(26)12-19(18)29-24(22)31/h3-12,22,27H,2,13H2,1H3,(H,29,31)(H,30,32)/b28-23+
InChIKeyIQKZNFNLRYFWKI-WEMUOSSPSA-N
MW460.92 g/mol
LogP4.74
Rot. Bonds6

About 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one

5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 91175087) has the molecular formula C25H21ClN4O3 and a molecular weight of 460.92 g/mol. Its IUPAC name is 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one
PubChem CID91175087
Molecular FormulaC25H21ClN4O3
Molecular Weight460.92 g/mol
Exact Mass460.13
IUPAC Name5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one
SMILESCCNCc1ccc(/N=C(\c2ccc3oc(=O)[nH]c3c2)C2C(=O)Nc3cc(Cl)ccc32)cc1
InChIInChI=1S/C25H21ClN4O3/c1-2-27-13-14-3-7-17(8-4-14)28-23(15-5-10-21-20(11-15)30-25(32)33-21)22-18-9-6-16(26)12-19(18)29-24(22)31/h3-12,22,27H,2,13H2,1H3,(H,29,31)(H,30,32)/b28-23+
InChIKeyIQKZNFNLRYFWKI-WEMUOSSPSA-N
XLogP4.74
TPSA99.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.92
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91512074
N-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-(2-oxo-3H-1,3-benzoxazol-6-yl)methylidene]amino]phenyl]-N-[2-(dimethylamino)ethyl]acetamide
CID 91122982
ethyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91433807
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
methyl 3-[C-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91256729
6-chloro-3-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90849989
methyl 3-[N-[4-(ethylaminomethyl)phenyl]-C-quinoxalin-6-ylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91551812
2-[4-[[(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-phenylmethylidene]amino]phenyl]-N,N-dimethylacetamide
CID 91148036
6-chloro-3-[N-[4-[[di(propan-2-yl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 90691181
methyl 3-[N-[4-[2-(ethylamino)ethyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91453626
6-chloro-3-[N-(4-iodophenyl)-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91458345
N-[4-[[[3-(acetamidomethyl)phenyl]-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)methylidene]amino]phenyl]-2-(dimethylamino)-N-methylacetamide
CID 91532002

Frequently Asked Questions

What is the IUPAC name of 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one (CID 91175087) is 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one is CCNCc1ccc(/N=C(\c2ccc3oc(=O)[nH]c3c2)C2C(=O)Nc3cc(Cl)ccc32)cc1.
What is the InChIKey of 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IQKZNFNLRYFWKI-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H21ClN4O3/c1-2-27-13-14-3-7-17(8-4-14)28-23(15-5-10-21-20(11-15)30-25(32)33-21)22-18-9-6-16(26)12-19(18)29-24(22)31/h3-12,22,27H,2,13H2,1H3,(H,29,31)(H,30,32)/b28-23+.
What are the key properties of 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one?
5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 460.92 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[C-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)-N-[4-(ethylaminomethyl)phenyl]carbonimidoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 91175087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).