(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal

C15H17NO — CID 107236547

IUPAC(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal
SMILESCC(C)/C(C=O)=C/c1cn(C)c2ccccc12
InChIInChI=1S/C15H17NO/c1-11(2)13(10-17)8-12-9-16(3)15-7-5-4-6-14(12)15/h4-11H,1-3H3/b13-8+
InChIKeyPJACCRUGIMNVRC-MDWZMJQESA-N
MW227.31 g/mol
LogP3.42
Rot. Bonds3

About (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal

(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal (PubChem CID 107236547) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal
PubChem CID107236547
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal
SMILESCC(C)/C(C=O)=C/c1cn(C)c2ccccc12
InChIInChI=1S/C15H17NO/c1-11(2)13(10-17)8-12-9-16(3)15-7-5-4-6-14(12)15/h4-11H,1-3H3/b13-8+
InChIKeyPJACCRUGIMNVRC-MDWZMJQESA-N
XLogP3.42
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 5286025
1-methyl-3-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]indole
CID 130328005
CID 58652160
CID 58652160
(E)-4-(1-methylindol-3-yl)but-3-en-2-one
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2-aminoacetic acid;1-methylindole-3-carbaldehyde
CID 23295599
3-methyl-2-(quinolin-4-ylmethylidene)butanal
CID 79335656
ethane;(E)-4-(1-methylindol-3-yl)but-3-en-2-one
CID 144546894
1-methyl-3-propan-2-ylindole
CID 10942942
(E)-1-(1-methylindol-3-yl)-N-propan-2-yloxymethanimine
CID 137469262
methyl (Z)-3-(1-methylindol-3-yl)-2-nitroprop-2-enoate
CID 2207895
(E)-4-(1-methylindol-3-yl)but-3-en-2-ol
CID 6852139
3-methyl-1-[3-methyl-4-[(E)-2-(1-methylindol-3-yl)ethenyl]phenyl]butan-2-one
CID 58779030

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal?
The IUPAC name of (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal (CID 107236547) is (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal.
What is the SMILES notation for (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal?
The canonical SMILES for (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal is CC(C)/C(C=O)=C/c1cn(C)c2ccccc12.
What is the InChIKey of (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal?
The InChIKey is PJACCRUGIMNVRC-MDWZMJQESA-N. The full InChI is InChI=1S/C15H17NO/c1-11(2)13(10-17)8-12-9-16(3)15-7-5-4-6-14(12)15/h4-11H,1-3H3/b13-8+.
What are the key properties of (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal?
(2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal has a molecular weight of 227.31 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-[(1-methylindol-3-yl)methylidene]butanal is sourced from PubChem (CID 107236547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).