(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

C20H21N3O4S — CID 30296698

IUPAC(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCC(=O)N1CCc2cc(NC(=O)/C=C/c3ccc(NS(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C20H21N3O4S/c1-14(24)23-12-11-16-13-18(8-9-19(16)23)21-20(25)10-5-15-3-6-17(7-4-15)22-28(2,26)27/h3-10,13,22H,11-12H2,1-2H3,(H,21,25)/b10-5+
InChIKeyLHAGYMSIPGVDPI-BJMVGYQFSA-N
MW399.47 g/mol
LogP2.62
Rot. Bonds5

About (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide

(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (PubChem CID 30296698) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
PubChem CID30296698
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
SMILESCC(=O)N1CCc2cc(NC(=O)/C=C/c3ccc(NS(C)(=O)=O)cc3)ccc21
InChIInChI=1S/C20H21N3O4S/c1-14(24)23-12-11-16-13-18(8-9-19(16)23)21-20(25)10-5-15-3-6-17(7-4-15)22-28(2,26)27/h3-10,13,22H,11-12H2,1-2H3,(H,21,25)/b10-5+
InChIKeyLHAGYMSIPGVDPI-BJMVGYQFSA-N
XLogP2.62
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 97428981
(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-(2-bromophenyl)prop-2-enamide
CID 30495352
(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
CID 51482085
(E)-N-(1,3-benzodioxol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 31223315
(E)-N-(4-bromophenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 51333544
(E)-N-(4-bromo-3-methylphenyl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide
CID 55510786
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-bromoacetamide
CID 63679851
1-(1-acetyl-2,3-dihydroindol-5-yl)-3-(4-methylphenyl)urea
CID 17485020
N-(1-acetyl-2,3-dihydroindol-5-yl)pentanamide
CID 39952141
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-(4-methylsulfonylpiperazin-1-yl)acetamide
CID 25499636
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 48988547
(E)-3-(1-acetyl-2,3-dihydroindol-6-yl)prop-2-enoic acid
CID 70687221

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide (CID 30296698) is (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is CC(=O)N1CCc2cc(NC(=O)/C=C/c3ccc(NS(C)(=O)=O)cc3)ccc21.
What is the InChIKey of (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
The InChIKey is LHAGYMSIPGVDPI-BJMVGYQFSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-14(24)23-12-11-16-13-18(8-9-19(16)23)21-20(25)10-5-15-3-6-17(7-4-15)22-28(2,26)27/h3-10,13,22H,11-12H2,1-2H3,(H,21,25)/b10-5+.
What are the key properties of (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide?
(E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide has a molecular weight of 399.47 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1-acetyl-2,3-dihydroindol-5-yl)-3-[4-(methanesulfonamido)phenyl]prop-2-enamide is sourced from PubChem (CID 30296698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).