(Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one

C20H26N2O — CID 143973294

IUPAC(Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one
SMILESC=C(/C=C\c1c(C)c2ccccc2n1CCNC(C)C)C(C)=O
InChIInChI=1S/C20H26N2O/c1-14(2)21-12-13-22-19(11-10-15(3)17(5)23)16(4)18-8-6-7-9-20(18)22/h6-11,14,21H,3,12-13H2,1-2,4-5H3/b11-10-
InChIKeyRKCXGNPXTAHKOK-KHPPLWFESA-N
MW310.44 g/mol
LogP4.11
Rot. Bonds7

About (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one

(Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one (PubChem CID 143973294) has the molecular formula C20H26N2O and a molecular weight of 310.44 g/mol. Its IUPAC name is (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one.

Molecular Properties

Compound Name(Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one
PubChem CID143973294
Molecular FormulaC20H26N2O
Molecular Weight310.44 g/mol
Exact Mass310.20
IUPAC Name(Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one
SMILESC=C(/C=C\c1c(C)c2ccccc2n1CCNC(C)C)C(C)=O
InChIInChI=1S/C20H26N2O/c1-14(2)21-12-13-22-19(11-10-15(3)17(5)23)16(4)18-8-6-7-9-20(18)22/h6-11,14,21H,3,12-13H2,1-2,4-5H3/b11-10-
InChIKeyRKCXGNPXTAHKOK-KHPPLWFESA-N
XLogP4.11
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(6-acetyl-9H-carbazol-3-yl)ethanone;tris(1-[6-acetyl-9-[2-(propan-2-ylamino)ethyl]carbazol-3-yl]ethanone);9H-carbazole;methane;dihydrochloride
CID 159995007
1-(benzenesulfonyl)-3-methyl-2-[(1E)-3-methylbuta-1,3-dienyl]indole
CID 102127844
[1-[2-hydroxy-3-(propan-2-ylamino)propyl]-3-methylindol-2-yl]-(4-methylphenyl)methanone
CID 56695104
(E)-4-[1-(benzenesulfonyl)-3-methylindol-2-yl]but-3-en-2-one
CID 10427309
1-[2-(propan-2-ylamino)ethyl]quinoxalin-2-one
CID 61387624
1,3-dimethyl-N-propan-2-ylindole-2-carboxamide
CID 113204328
2-[(1,3-dimethylindol-2-yl)methylamino]-N-ethyl-N-methylpropanamide
CID 107236349
1-(1,3-dimethylindol-2-yl)-N-prop-1-en-2-ylmethanimine;ethane
CID 145463492
N-[[1-(3-methylbut-3-enyl)indol-3-yl]methyl]propan-2-amine
CID 114477034
N-[2-[2-butyl-5-[(1E)-3-methylbuta-1,3-dienyl]indol-1-yl]ethyl]propan-2-amine
CID 143424522
2-(3-methyl-1-propan-2-ylindol-2-yl)acetic acid
CID 83860122
(E)-3-phenyl-N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]prop-2-enamide
CID 155475641

Frequently Asked Questions

What is the IUPAC name of (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one?
The IUPAC name of (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one (CID 143973294) is (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one.
What is the SMILES notation for (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one?
The canonical SMILES for (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one is C=C(/C=C\c1c(C)c2ccccc2n1CCNC(C)C)C(C)=O.
What is the InChIKey of (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one?
The InChIKey is RKCXGNPXTAHKOK-KHPPLWFESA-N. The full InChI is InChI=1S/C20H26N2O/c1-14(2)21-12-13-22-19(11-10-15(3)17(5)23)16(4)18-8-6-7-9-20(18)22/h6-11,14,21H,3,12-13H2,1-2,4-5H3/b11-10-.
What are the key properties of (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one?
(Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one has a molecular weight of 310.44 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-methylidene-5-[3-methyl-1-[2-(propan-2-ylamino)ethyl]indol-2-yl]pent-4-en-2-one is sourced from PubChem (CID 143973294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).