N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide

C20H20N2OS — CID 4061061

IUPACN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide
SMILESCc1[nH]c2ccccc2c1SCCNC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H20N2OS/c1-15-20(17-9-5-6-10-18(17)22-15)24-14-13-21-19(23)12-11-16-7-3-2-4-8-16/h2-12,22H,13-14H2,1H3,(H,21,23)
InChIKeyGJNNNZVFDDUOAP-UHFFFAOYSA-N
MW336.46 g/mol
LogP4.40
Rot. Bonds6

About N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide

N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide (PubChem CID 4061061) has the molecular formula C20H20N2OS and a molecular weight of 336.46 g/mol. Its IUPAC name is N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide
PubChem CID4061061
Molecular FormulaC20H20N2OS
Molecular Weight336.46 g/mol
Exact Mass336.13
IUPAC NameN-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide
SMILESCc1[nH]c2ccccc2c1SCCNC(=O)C=Cc1ccccc1
InChIInChI=1S/C20H20N2OS/c1-15-20(17-9-5-6-10-18(17)22-15)24-14-13-21-19(23)12-11-16-7-3-2-4-8-16/h2-12,22H,13-14H2,1H3,(H,21,23)
InChIKeyGJNNNZVFDDUOAP-UHFFFAOYSA-N
XLogP4.40
TPSA44.89 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156487
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-4-(2H-tetrazol-5-yl)butanamide
CID 136573372
1-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-(2-methyltetrazol-5-yl)urea
CID 136573493
N-[2-(methylamino)ethyl]-3-phenylprop-2-enamide
CID 76948085
2-methoxy-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 2156517
2,2-diphenyl-N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]acetamide
CID 4079247
N-methyl-4-[(E)-3-oxo-3-(2-phenylsulfanylethylamino)prop-1-enyl]benzamide
CID 134002494
N-[2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethyl]-3-phenylprop-2-enamide
CID 71962590
N-[2-[(2-phenyl-1H-indol-3-yl)sulfanyl]ethyl]benzamide
CID 2156506
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
3-(4-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2873741

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide?
The IUPAC name of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide (CID 4061061) is N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide is Cc1[nH]c2ccccc2c1SCCNC(=O)C=Cc1ccccc1.
What is the InChIKey of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide?
The InChIKey is GJNNNZVFDDUOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2OS/c1-15-20(17-9-5-6-10-18(17)22-15)24-14-13-21-19(23)12-11-16-7-3-2-4-8-16/h2-12,22H,13-14H2,1H3,(H,21,23).
What are the key properties of N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide?
N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide has a molecular weight of 336.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methyl-1H-indol-3-yl)sulfanyl]ethyl]-3-phenylprop-2-enamide is sourced from PubChem (CID 4061061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).