(E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide

C21H23N3O2 — CID 10286812

IUPAC(E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3[nH]c(CO)cc3c2)cn1
InChIInChI=1S/C21H23N3O2/c1-21(2,3)19-8-4-14(12-22-19)5-9-20(26)24-16-6-7-18-15(10-16)11-17(13-25)23-18/h4-12,23,25H,13H2,1-3H3,(H,24,26)/b9-5+
InChIKeySKBVAGKWEVXLIN-WEVVVXLNSA-N
MW349.43 g/mol
LogP4.00
Rot. Bonds4

About (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide

(E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide (PubChem CID 10286812) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide
PubChem CID10286812
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Name(E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide
SMILESCC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3[nH]c(CO)cc3c2)cn1
InChIInChI=1S/C21H23N3O2/c1-21(2,3)19-8-4-14(12-22-19)5-9-20(26)24-16-6-7-18-15(10-16)11-17(13-25)23-18/h4-12,23,25H,13H2,1-3H3,(H,24,26)/b9-5+
InChIKeySKBVAGKWEVXLIN-WEVVVXLNSA-N
XLogP4.00
TPSA78.01 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxymethyl-beta-carboline
CID 5353338
2-[2-(1H-indol-3-yl)ethylamino]-1-phenylethanol
CID 4035295
[6-(benzylamino)-9H-pyrido[3,4-b]indol-3-yl]methanol
CID 5387929
US10660877, Example 22
CID 134329793
(R)-ethylamino(9H-pyrido[3,4-b]indol-3-yl)methanol
CID 44296407
N-[(1S,2R)-1-hydroxy-1-phenylpentan-2-yl]-1H-indole-6-carboxamide
CID 164612820
N-(1-hydroxy-1-phenylpentan-2-yl)-1H-indole-6-carboxamide
CID 164617068
1-(1H-indol-3-yl)-2-(2-methylpiperidin-1-yl)ethanol
CID 5149882
ethyl 4-[2-hydroxy-2-(1H-indol-6-yl)ethyl]piperazine-1-carboxylate
CID 5309178
1H-indol-3-yl(pyridin-2-yl)methanol
CID 2810102
1-(9H-pyrido[3,4-b]indol-3-yl)ethanol
CID 12789145
2-(1H-indol-2-yl)-1,3-di(3-pyridinyl)-2-propanol
CID 852445

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide?
The IUPAC name of (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide (CID 10286812) is (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide is CC(C)(C)c1ccc(/C=C/C(=O)Nc2ccc3[nH]c(CO)cc3c2)cn1.
What is the InChIKey of (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide?
The InChIKey is SKBVAGKWEVXLIN-WEVVVXLNSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-21(2,3)19-8-4-14(12-22-19)5-9-20(26)24-16-6-7-18-15(10-16)11-17(13-25)23-18/h4-12,23,25H,13H2,1-3H3,(H,24,26)/b9-5+.
What are the key properties of (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide?
(E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide has a molecular weight of 349.43 g/mol, XLogP of 4.00, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-tert-butyl-3-pyridinyl)-N-[2-(hydroxymethyl)-1H-indol-5-yl]prop-2-enamide is sourced from PubChem (CID 10286812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).