(5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one

C32H30N2O4 — CID 139194148

IUPAC(5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one
SMILESC/C=C1\OC(=O)C(c2cn(C)c3ccccc23)=C1C.C/C=C1\OC(=O)C(c2cn(C)c3ccccc23)=C1C
InChIInChI=1S/2C16H15NO2/c2*1-4-14-10(2)15(16(18)19-14)12-9-17(3)13-8-6-5-7-11(12)13/h2*4-9H,1-3H3/b2*14-4-
InChIKeyZGQOFHPLMRZLLG-HDAZUEAVSA-N
MW506.60 g/mol
LogP6.82
Rot. Bonds2

About (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one

(5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one (PubChem CID 139194148) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one.

Molecular Properties

Compound Name(5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one
PubChem CID139194148
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name(5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one
SMILESC/C=C1\OC(=O)C(c2cn(C)c3ccccc23)=C1C.C/C=C1\OC(=O)C(c2cn(C)c3ccccc23)=C1C
InChIInChI=1S/2C16H15NO2/c2*1-4-14-10(2)15(16(18)19-14)12-9-17(3)13-8-6-5-7-11(12)13/h2*4-9H,1-3H3/b2*14-4-
InChIKeyZGQOFHPLMRZLLG-HDAZUEAVSA-N
XLogP6.82
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Asterriquinone
CID 100329
2-(1-benzyl-1H-indol-3-yl)acetic acid
CID 11010889
methyl 1-methyl-3-[4-(1-methyl-1H-indol-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]-1H-indole-5-carboxylate
CID 5327679
2,5-Furandione, 3,4-di-1H-indol-3-yl-
CID 5327652
(1H-Indol-3-yl)-acetic acid 2-(2-1H-indol-3-yl-acetoxy)-ethyl ester
CID 582695
ARQ monoacetate
CID 385441
Asterridinone (ARD)
CID 385440
Pyridin-4-ylmethyl 9-pentylcarbazole-3-carboxylate
CID 73355622
6-[3-[1-Hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]indol-1-yl]hexanoic acid
CID 145985465
3-[[6-[1-[[3-[(2-Methylpropan-2-yl)oxycarbonyl]phenyl]methyl]indol-6-yl]indol-1-yl]methyl]benzoic acid
CID 145998741
tert-butyl 3-(2-ethoxy-2-oxoethyl)-1H-indole-1-carboxylate
CID 42601249
Ethyl 2,2-di(1H-indol-3-yl)propanoate
CID 267110

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one?
The IUPAC name of (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one (CID 139194148) is (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one.
What is the SMILES notation for (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one?
The canonical SMILES for (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one is C/C=C1\OC(=O)C(c2cn(C)c3ccccc23)=C1C.C/C=C1\OC(=O)C(c2cn(C)c3ccccc23)=C1C.
What is the InChIKey of (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one?
The InChIKey is ZGQOFHPLMRZLLG-HDAZUEAVSA-N. The full InChI is InChI=1S/2C16H15NO2/c2*1-4-14-10(2)15(16(18)19-14)12-9-17(3)13-8-6-5-7-11(12)13/h2*4-9H,1-3H3/b2*14-4-.
What are the key properties of (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one?
(5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one has a molecular weight of 506.60 g/mol, XLogP of 6.82, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-ethylidene-4-methyl-3-(1-methylindol-3-yl)furan-2-one is sourced from PubChem (CID 139194148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).