1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol

C22H34N2O2 — CID 164541097

IUPAC1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol
SMILESC=CCC(=O)Cc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12.CO
InChIInChI=1S/C21H30N2O.CH4O/c1-6-8-19(24)13-17-9-7-10-20-21(17)18(14-22-20)11-12-23(15(2)3)16(4)5;1-2/h6-7,9-10,14-16,22H,1,8,11-13H2,2-5H3;2H,1H3
InChIKeyTYUVULSIFSDVID-UHFFFAOYSA-N
MW358.53 g/mol
LogP4.13
Rot. Bonds9

About 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol

1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol (PubChem CID 164541097) has the molecular formula C22H34N2O2 and a molecular weight of 358.53 g/mol. Its IUPAC name is 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol.

Molecular Properties

Compound Name1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol
PubChem CID164541097
Molecular FormulaC22H34N2O2
Molecular Weight358.53 g/mol
Exact Mass358.26
IUPAC Name1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol
SMILESC=CCC(=O)Cc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12.CO
InChIInChI=1S/C21H30N2O.CH4O/c1-6-8-19(24)13-17-9-7-10-20-21(17)18(14-22-20)11-12-23(15(2)3)16(4)5;1-2/h6-7,9-10,14-16,22H,1,8,11-13H2,2-5H3;2H,1H3
InChIKeyTYUVULSIFSDVID-UHFFFAOYSA-N
XLogP4.13
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;hydrochloride
CID 24802096
3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-ol;ethane
CID 163393162
N-[2-(4-methoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 132988764
(E)-4-[[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]oxy]-4-oxobut-2-enoic acid
CID 162510635
3-[2-[propan-2-yl(prop-2-enyl)amino]ethyl]-1H-indol-4-ol
CID 166468740
[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl] tetradecanoate
CID 163393164
N-[2-(4-phenylmethoxy-1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
CID 24801934
1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]propan-2-one
CID 177267602
butanedioic acid;bis(N-[2-(1H-indol-3-yl)ethyl]-N-propan-2-ylpropan-2-amine)
CID 175918021
bis[2-[2-[2-[2-[[3-[2-(dimethylamino)ethyl]-1H-indol-4-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl] carbonate
CID 177308319
3-[2-(dimethylamino)ethyl]-1H-indol-4-ol;2-hydroxypropanoic acid
CID 175999379
[3-[2-[fluoromethyl(prop-2-enyl)amino]ethyl]-1H-indol-4-yl] acetate
CID 167499904

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol?
The IUPAC name of 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol (CID 164541097) is 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol.
What is the SMILES notation for 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol?
The canonical SMILES for 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol is C=CCC(=O)Cc1cccc2[nH]cc(CCN(C(C)C)C(C)C)c12.CO.
What is the InChIKey of 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol?
The InChIKey is TYUVULSIFSDVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O.CH4O/c1-6-8-19(24)13-17-9-7-10-20-21(17)18(14-22-20)11-12-23(15(2)3)16(4)5;1-2/h6-7,9-10,14-16,22H,1,8,11-13H2,2-5H3;2H,1H3.
What are the key properties of 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol?
1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol has a molecular weight of 358.53 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[di(propan-2-yl)amino]ethyl]-1H-indol-4-yl]pent-4-en-2-one;methanol is sourced from PubChem (CID 164541097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).