5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde

C13H14ClNO — CID 3737570

IUPAC5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde
SMILESCCC(C)c1ccc2[nH]c(Cl)c(C=O)c2c1
InChIInChI=1S/C13H14ClNO/c1-3-8(2)9-4-5-12-10(6-9)11(7-16)13(14)15-12/h4-8,15H,3H2,1-2H3
InChIKeyILPDRFIZKPTFNU-UHFFFAOYSA-N
MW235.71 g/mol
LogP4.15
Rot. Bonds3

About 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde

5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde (PubChem CID 3737570) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde
PubChem CID3737570
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde
SMILESCCC(C)c1ccc2[nH]c(Cl)c(C=O)c2c1
InChIInChI=1S/C13H14ClNO/c1-3-8(2)9-4-5-12-10(6-9)11(7-16)13(14)15-12/h4-8,15H,3H2,1-2H3
InChIKeyILPDRFIZKPTFNU-UHFFFAOYSA-N
XLogP4.15
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.71
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-butan-2-yl-2-(3-methylphenyl)-1H-indole-3-carbaldehyde
CID 3268342
6-butan-2-yl-4-methyl-1H-quinolin-2-one
CID 143778562
6-butan-2-yl-1H-3,1-benzoxazine-2,4-dione
CID 63109421
6-butan-2-yl-3-ethyl-2-methyl-1H-quinolin-4-one
CID 60999414
6-butan-2-yl-2-phenyl-1H-quinolin-4-one
CID 43668331
2-[5-[(2R)-butan-2-yl]-2-methyl-1H-indol-3-yl]ethanamine
CID 1381973
2-(4-methylphenyl)-5-propan-2-yl-1H-indole-3-carbaldehyde
CID 3799068
2-[5-butan-2-yl-2-(3-chlorophenyl)-1H-indol-3-yl]acetic acid
CID 3539679
4-butan-2-yl-1,2-dichlorobenzene
CID 22095706
4-[(2R)-butan-2-yl]-1,2-dichlorobenzene
CID 118120399
4-butan-2-yl-2-hydroxybenzaldehyde
CID 10236044
2-(2-methylphenyl)-5-propan-2-yl-1H-indole-3-carbaldehyde
CID 3790476

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde?
The IUPAC name of 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde (CID 3737570) is 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde.
What is the SMILES notation for 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde?
The canonical SMILES for 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde is CCC(C)c1ccc2[nH]c(Cl)c(C=O)c2c1.
What is the InChIKey of 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde?
The InChIKey is ILPDRFIZKPTFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-3-8(2)9-4-5-12-10(6-9)11(7-16)13(14)15-12/h4-8,15H,3H2,1-2H3.
What are the key properties of 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde?
5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde has a molecular weight of 235.71 g/mol, XLogP of 4.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-2-chloro-1H-indole-3-carbaldehyde is sourced from PubChem (CID 3737570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).