4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one

C22H20N2O — CID 134840474

IUPAC4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
SMILESCC(=O)C=C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H20N2O/c1-13(25)12-18(21-14(2)23-19-10-6-4-8-16(19)21)22-15(3)24-20-11-7-5-9-17(20)22/h4-12,23-24H,1-3H3
InChIKeyCELLBJLNNVJSQE-UHFFFAOYSA-N
MW328.42 g/mol
LogP5.29
Rot. Bonds3

About 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one

4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one (PubChem CID 134840474) has the molecular formula C22H20N2O and a molecular weight of 328.42 g/mol. Its IUPAC name is 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one.

Molecular Properties

Compound Name4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
PubChem CID134840474
Molecular FormulaC22H20N2O
Molecular Weight328.42 g/mol
Exact Mass328.16
IUPAC Name4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one
SMILESCC(=O)C=C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12
InChIInChI=1S/C22H20N2O/c1-13(25)12-18(21-14(2)23-19-10-6-4-8-16(19)21)22-15(3)24-20-11-7-5-9-17(20)22/h4-12,23-24H,1-3H3
InChIKeyCELLBJLNNVJSQE-UHFFFAOYSA-N
XLogP5.29
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.42
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-methyl-1H-indol-3-yl)pent-3-en-2-one
CID 66575320
CID 170645728
CID 170645728
methyl 2-methyl-1H-indole-3-carboxylate
CID 594174
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
(2-methyl-1H-indol-3-yl)-(2-methylphenyl)methanone
CID 43339223
(E)-4-(2-methyl-1H-indol-3-yl)but-3-en-2-one
CID 960498
(2S)-2-chloro-1-(2-methyl-1H-indol-3-yl)propan-1-one
CID 2405282
(Z)-5,5-dimethyl-3-(2-methyl-1H-indol-3-yl)hex-2-enoic acid
CID 82306158
1-(2-methyl-1H-indol-3-yl)-2-phenylethanone
CID 15577659
2-(dimethylamino)-1-(2-methyl-1H-indol-3-yl)ethanone
CID 804946
(E)-3-cyclopentyl-3-(2-methyl-1H-indol-3-yl)prop-2-enoic acid
CID 82305589
3-(furan-2-yl)-1-(2-methyl-1H-indol-3-yl)prop-2-en-1-one
CID 2837637

Frequently Asked Questions

What is the IUPAC name of 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one?
The IUPAC name of 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one (CID 134840474) is 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one.
What is the SMILES notation for 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one?
The canonical SMILES for 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one is CC(=O)C=C(c1c(C)[nH]c2ccccc12)c1c(C)[nH]c2ccccc12.
What is the InChIKey of 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one?
The InChIKey is CELLBJLNNVJSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O/c1-13(25)12-18(21-14(2)23-19-10-6-4-8-16(19)21)22-15(3)24-20-11-7-5-9-17(20)22/h4-12,23-24H,1-3H3.
What are the key properties of 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one?
4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one has a molecular weight of 328.42 g/mol, XLogP of 5.29, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis(2-methyl-1H-indol-3-yl)but-3-en-2-one is sourced from PubChem (CID 134840474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).