3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide

C29H28N4O3 — CID 91246720

IUPAC3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide
SMILESCN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C#CC(=O)NCCO)ccc32)cc1
InChIInChI=1S/C29H28N4O3/c1-33(2)19-21-8-12-23(13-9-21)31-28(22-6-4-3-5-7-22)27-24-14-10-20(18-25(24)32-29(27)36)11-15-26(35)30-16-17-34/h3-10,12-14,18,27,34H,16-17,19H2,1-2H3,(H,30,35)(H,32,36)/b31-28+
InChIKeyWWZJLOFNRPQAQA-CCFHIKDMSA-N
MW480.57 g/mol
LogP3.06
Rot. Bonds7

About 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide

3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide (PubChem CID 91246720) has the molecular formula C29H28N4O3 and a molecular weight of 480.57 g/mol. Its IUPAC name is 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide.

Molecular Properties

Compound Name3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide
PubChem CID91246720
Molecular FormulaC29H28N4O3
Molecular Weight480.57 g/mol
Exact Mass480.22
IUPAC Name3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide
SMILESCN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C#CC(=O)NCCO)ccc32)cc1
InChIInChI=1S/C29H28N4O3/c1-33(2)19-21-8-12-23(13-9-21)31-28(22-6-4-3-5-7-22)27-24-14-10-20(18-25(24)32-29(27)36)11-15-26(35)30-16-17-34/h3-10,12-14,18,27,34H,16-17,19H2,1-2H3,(H,30,35)(H,32,36)/b31-28+
InChIKeyWWZJLOFNRPQAQA-CCFHIKDMSA-N
XLogP3.06
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-4-methylpent-2-ynamide
CID 123313143
N-[(2R)-1-hydroxypropan-2-yl]-3-[2-oxo-3-[C-phenyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]carbonimidoyl]-1,3-dihydroindol-6-yl]prop-2-ynamide
CID 123594038
5-acetyl-3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-1,3-dihydroindol-2-one
CID 91152246
6-chloro-3-[C-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]phenyl]carbonimidoyl]-1,3-dihydroindol-2-one
CID 90689200
7-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-5,7-dihydro-[1,3]dioxolo[4,5-f]indol-6-one
CID 90792619
3-[N-[4-[(dimethylamino)methyl]phenyl]-C-(3-methylphenyl)carbonimidoyl]-1,3-dihydroindol-2-one
CID 90788576
3-[N-[3-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylic acid
CID 90871892
methyl 3-[N-[4-[(dibenzylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 90853966
[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-5-yl] hydrogen carbonate
CID 56996639
methyl 3-[N-[4-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91615607
methyl 3-[N-[4-[[dimethylcarbamoyl(methyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindole-6-carboxylate
CID 91279111
3-[N-[4-[[bis(2-hydroxyethyl)amino]methyl]phenyl]-C-phenylcarbonimidoyl]-6-fluoro-1,3-dihydroindol-2-one
CID 90822103

Frequently Asked Questions

What is the IUPAC name of 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide?
The IUPAC name of 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide (CID 91246720) is 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide.
What is the SMILES notation for 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide?
The canonical SMILES for 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide is CN(C)Cc1ccc(/N=C(\c2ccccc2)C2C(=O)Nc3cc(C#CC(=O)NCCO)ccc32)cc1.
What is the InChIKey of 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide?
The InChIKey is WWZJLOFNRPQAQA-CCFHIKDMSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-33(2)19-21-8-12-23(13-9-21)31-28(22-6-4-3-5-7-22)27-24-14-10-20(18-25(24)32-29(27)36)11-15-26(35)30-16-17-34/h3-10,12-14,18,27,34H,16-17,19H2,1-2H3,(H,30,35)(H,32,36)/b31-28+.
What are the key properties of 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide?
3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide has a molecular weight of 480.57 g/mol, XLogP of 3.06, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[N-[4-[(dimethylamino)methyl]phenyl]-C-phenylcarbonimidoyl]-2-oxo-1,3-dihydroindol-6-yl]-N-(2-hydroxyethyl)prop-2-ynamide is sourced from PubChem (CID 91246720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).