2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde

C19H14ClNO — CID 53386953

IUPAC2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(CCC#Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H14ClNO/c20-19-17(14-22)16-11-4-5-12-18(16)21(19)13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,14H,7,13H2
InChIKeyJACHHUCXYFNPPE-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.55
Rot. Bonds3

About 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde

2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde (PubChem CID 53386953) has the molecular formula C19H14ClNO and a molecular weight of 307.78 g/mol. Its IUPAC name is 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde
PubChem CID53386953
Molecular FormulaC19H14ClNO
Molecular Weight307.78 g/mol
Exact Mass307.08
IUPAC Name2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde
SMILESO=Cc1c(Cl)n(CCC#Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H14ClNO/c20-19-17(14-22)16-11-4-5-12-18(16)21(19)13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,14H,7,13H2
InChIKeyJACHHUCXYFNPPE-UHFFFAOYSA-N
XLogP4.55
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde?
The IUPAC name of 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde (CID 53386953) is 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde.
What is the SMILES notation for 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde?
The canonical SMILES for 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde is O=Cc1c(Cl)n(CCC#Cc2ccccc2)c2ccccc12.
What is the InChIKey of 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde?
The InChIKey is JACHHUCXYFNPPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO/c20-19-17(14-22)16-11-4-5-12-18(16)21(19)13-7-6-10-15-8-2-1-3-9-15/h1-5,8-9,11-12,14H,7,13H2.
What are the key properties of 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde?
2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde has a molecular weight of 307.78 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(4-phenylbut-3-ynyl)indole-3-carbaldehyde is sourced from PubChem (CID 53386953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).