(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane

C31H32N4O3 — CID 143337355

IUPAC(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane
SMILESCCC.[H]/N=C(C(=O)N=O)/C(=C/C=C/c1ccc2c(c1)CCN2Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C28H24N4O3.C3H8/c29-26(28(34)31-35)24(27(33)30-23-11-5-2-6-12-23)13-7-10-20-14-15-25-22(18-20)16-17-32(25)19-21-8-3-1-4-9-21;1-3-2/h1-15,18,29H,16-17,19H2,(H,30,33);3H2,1-2H3/b10-7+,24-13-,29-26-;
InChIKeyKPWJTGZZPLOCKB-DPDDOAMWSA-N
MW508.62 g/mol
LogP6.56
Rot. Bonds8

About (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane

(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane (PubChem CID 143337355) has the molecular formula C31H32N4O3 and a molecular weight of 508.62 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane
PubChem CID143337355
Molecular FormulaC31H32N4O3
Molecular Weight508.62 g/mol
Exact Mass508.25
IUPAC Name(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane
SMILESCCC.[H]/N=C(C(=O)N=O)/C(=C/C=C/c1ccc2c(c1)CCN2Cc1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C28H24N4O3.C3H8/c29-26(28(34)31-35)24(27(33)30-23-11-5-2-6-12-23)13-7-10-20-14-15-25-22(18-20)16-17-32(25)19-21-8-3-1-4-9-21;1-3-2/h1-15,18,29H,16-17,19H2,(H,30,33);3H2,1-2H3/b10-7+,24-13-,29-26-;
InChIKeyKPWJTGZZPLOCKB-DPDDOAMWSA-N
XLogP6.56
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.62
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-2-imino-6-[1-(2-methylpropyl)-2,3-dihydroindol-5-yl]-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;pentane;prop-1-ene
CID 143337306
ethane;(3Z,5E)-6-[1-[4-(ethylamino)phenyl]-3,4-dihydro-2H-quinolin-6-yl]-2-imino-3-(phenylcarbamoyl)hexa-3,5-dienoic acid;(3Z,5Z)-hepta-1,3,5-triene
CID 143337325
4-[(5-acetamido-2,3-dihydroindol-1-yl)methyl]benzamide
CID 71812022
(Z)-2-imino-3-(phenylcarbamoyl)-4-[4-(1-phenyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]but-3-enoic acid
CID 143337270
(1-benzyl-2,3-dihydroindol-5-yl) N-(4-phenylphenyl)carbamate
CID 86659871
N-(4-acetamidophenyl)-4-(2,3-dihydroindol-1-ylmethyl)benzamide
CID 46771578
(3Z)-3-(1-anilinopropylidene)-1-benzylpyrrolidin-2-one
CID 143967483
N-[3-[(4-ethyl-2,3-dihydroquinoxalin-1-yl)methyl]phenyl]acetamide
CID 99816656
1-(1-benzyl-2,3-dihydroindol-5-yl)-2-hydroxyethanone
CID 58460267
4-(2,3-dihydroindol-1-ylmethyl)-N-(4-ethylphenyl)benzamide
CID 99953473
1-benzyl-5-chloro-2,3-dihydroindole
CID 12733465
(1-benzyl-2,3-dihydroindol-5-yl) N-propylcarbamate
CID 46865060

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane?
The IUPAC name of (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane (CID 143337355) is (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane.
What is the SMILES notation for (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane?
The canonical SMILES for (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane is CCC.[H]/N=C(C(=O)N=O)/C(=C/C=C/c1ccc2c(c1)CCN2Cc1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane?
The InChIKey is KPWJTGZZPLOCKB-DPDDOAMWSA-N. The full InChI is InChI=1S/C28H24N4O3.C3H8/c29-26(28(34)31-35)24(27(33)30-23-11-5-2-6-12-23)13-7-10-20-14-15-25-22(18-20)16-17-32(25)19-21-8-3-1-4-9-21;1-3-2/h1-15,18,29H,16-17,19H2,(H,30,33);3H2,1-2H3/b10-7+,24-13-,29-26-;.
What are the key properties of (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane?
(2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane has a molecular weight of 508.62 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-(1-benzyl-2,3-dihydroindol-5-yl)prop-2-enylidene]-3-imino-N'-oxo-N-phenylbutanediamide;propane is sourced from PubChem (CID 143337355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).