3-(7-chloro-3-methyl-1H-indol-5-yl)butanal

C13H14ClNO — CID 117343947

IUPAC3-(7-chloro-3-methyl-1H-indol-5-yl)butanal
SMILESCc1c[nH]c2c(Cl)cc(C(C)CC=O)cc12
InChIInChI=1S/C13H14ClNO/c1-8(3-4-16)10-5-11-9(2)7-15-13(11)12(14)6-10/h4-8,15H,3H2,1-2H3
InChIKeyBZWTUUKYUYSSMJ-UHFFFAOYSA-N
MW235.71 g/mol
LogP3.82
Rot. Bonds3

About 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal

3-(7-chloro-3-methyl-1H-indol-5-yl)butanal (PubChem CID 117343947) has the molecular formula C13H14ClNO and a molecular weight of 235.71 g/mol. Its IUPAC name is 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal.

Molecular Properties

Compound Name3-(7-chloro-3-methyl-1H-indol-5-yl)butanal
PubChem CID117343947
Molecular FormulaC13H14ClNO
Molecular Weight235.71 g/mol
Exact Mass235.08
IUPAC Name3-(7-chloro-3-methyl-1H-indol-5-yl)butanal
SMILESCc1c[nH]c2c(Cl)cc(C(C)CC=O)cc12
InChIInChI=1S/C13H14ClNO/c1-8(3-4-16)10-5-11-9(2)7-15-13(11)12(14)6-10/h4-8,15H,3H2,1-2H3
InChIKeyBZWTUUKYUYSSMJ-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-5-fluoro-3-methyl-1H-indole;ethane
CID 143713524
3-(3-bromo-5-chloro-4-fluorophenyl)butanal
CID 117448551
3-(3-chloro-4-hydroxyphenyl)butanal
CID 117288100
3-(3,4-difluoro-5-methylphenyl)butanal
CID 117287779
3-(3-fluoro-5-methylphenyl)butanal
CID 117278356
3-[2-chloro-4-(1-fluoroethyl)phenyl]butanal
CID 117329604
7-chloro-3-(2-methylpropyl)-5-propan-2-yl-1H-indole
CID 146620796
3-[3-chloro-4-(dimethylamino)phenyl]butanal
CID 117324464
3-(3-chloro-4-propan-2-ylsulfanylphenyl)butanal
CID 117395497
3-(3-hydroxy-4-methoxy-5-methylphenyl)butanal
CID 117297473
3-(3-bromo-4-chloro-5-fluorophenyl)butanal
CID 117448552
3-(5-chloro-3-pyridinyl)butanal
CID 57229106

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal?
The IUPAC name of 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal (CID 117343947) is 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal.
What is the SMILES notation for 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal?
The canonical SMILES for 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal is Cc1c[nH]c2c(Cl)cc(C(C)CC=O)cc12.
What is the InChIKey of 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal?
The InChIKey is BZWTUUKYUYSSMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO/c1-8(3-4-16)10-5-11-9(2)7-15-13(11)12(14)6-10/h4-8,15H,3H2,1-2H3.
What are the key properties of 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal?
3-(7-chloro-3-methyl-1H-indol-5-yl)butanal has a molecular weight of 235.71 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-3-methyl-1H-indol-5-yl)butanal is sourced from PubChem (CID 117343947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).