(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide

C24H20N4O3S — CID 6182173

IUPAC(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H20N4O3S/c29-23(25-14-12-18-16-27-20-6-2-1-5-19(18)20)11-9-17-8-10-22(21(15-17)28(30)31)32-24-7-3-4-13-26-24/h1-11,13,15-16,27H,12,14H2,(H,25,29)/b11-9+
InChIKeyPBIZUFPQMPQVSN-PKNBQFBNSA-N
MW444.52 g/mol
LogP4.99
Rot. Bonds8

About (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide

(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide (PubChem CID 6182173) has the molecular formula C24H20N4O3S and a molecular weight of 444.52 g/mol. Its IUPAC name is (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide
PubChem CID6182173
Molecular FormulaC24H20N4O3S
Molecular Weight444.52 g/mol
Exact Mass444.13
IUPAC Name(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C24H20N4O3S/c29-23(25-14-12-18-16-27-20-6-2-1-5-19(18)20)11-9-17-8-10-22(21(15-17)28(30)31)32-24-7-3-4-13-26-24/h1-11,13,15-16,27H,12,14H2,(H,25,29)/b11-9+
InChIKeyPBIZUFPQMPQVSN-PKNBQFBNSA-N
XLogP4.99
TPSA100.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.52
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-hydroxyphenyl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 5458878
[4-[(E)-3-[2-(1H-indol-3-yl)ethylamino]-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 11530966
N-[(E)-(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-1H-indole-3-carboxamide
CID 6892795
(2E,4E)-N-[2-(1H-indol-3-yl)ethyl]hexa-2,4-dienamide
CID 47101909
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51164019
(E)-3-(1,3-benzoxazol-2-yl)-N-[2-(1H-indol-3-yl)ethyl]prop-2-enamide
CID 17426636
(2-nitrophenyl)methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 24807702
N-[2-(1H-indol-3-yl)ethyl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 17403987
1-[2-(1H-indol-3-yl)ethyl]-3-(4-nitrophenyl)urea
CID 4584277
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
4-(tert-butylamino)-N-[2-(1H-indol-3-yl)ethyl]pyridine-2-carboxamide
CID 109215296
(E)-N-[2-(5-hydroxy-1H-indol-3-yl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)prop-2-enamide
CID 51351495

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide (CID 6182173) is (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide is O=C(/C=C/c1ccc(Sc2ccccn2)c([N+](=O)[O-])c1)NCCc1c[nH]c2ccccc12.
What is the InChIKey of (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide?
The InChIKey is PBIZUFPQMPQVSN-PKNBQFBNSA-N. The full InChI is InChI=1S/C24H20N4O3S/c29-23(25-14-12-18-16-27-20-6-2-1-5-19(18)20)11-9-17-8-10-22(21(15-17)28(30)31)32-24-7-3-4-13-26-24/h1-11,13,15-16,27H,12,14H2,(H,25,29)/b11-9+.
What are the key properties of (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide?
(E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide has a molecular weight of 444.52 g/mol, XLogP of 4.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(1H-indol-3-yl)ethyl]-3-(3-nitro-4-pyridin-2-ylsulfanylphenyl)prop-2-enamide is sourced from PubChem (CID 6182173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).