3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine

C14H15ClN2 — CID 89457230

IUPAC3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine
SMILESC#CCn1cc(CCCN)c2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2/c1-2-8-17-10-11(4-3-7-16)13-9-12(15)5-6-14(13)17/h1,5-6,9-10H,3-4,7-8,16H2
InChIKeyPMUWPPHHHIGOSA-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.82
Rot. Bonds4

About 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine

3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine (PubChem CID 89457230) has the molecular formula C14H15ClN2 and a molecular weight of 246.74 g/mol. Its IUPAC name is 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine
PubChem CID89457230
Molecular FormulaC14H15ClN2
Molecular Weight246.74 g/mol
Exact Mass246.09
IUPAC Name3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine
SMILESC#CCn1cc(CCCN)c2cc(Cl)ccc21
InChIInChI=1S/C14H15ClN2/c1-2-8-17-10-11(4-3-7-16)13-9-12(15)5-6-14(13)17/h1,5-6,9-10H,3-4,7-8,16H2
InChIKeyPMUWPPHHHIGOSA-UHFFFAOYSA-N
XLogP2.82
TPSA30.95 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine?
The IUPAC name of 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine (CID 89457230) is 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine.
What is the SMILES notation for 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine?
The canonical SMILES for 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine is C#CCn1cc(CCCN)c2cc(Cl)ccc21.
What is the InChIKey of 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine?
The InChIKey is PMUWPPHHHIGOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2/c1-2-8-17-10-11(4-3-7-16)13-9-12(15)5-6-14(13)17/h1,5-6,9-10H,3-4,7-8,16H2.
What are the key properties of 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine?
3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine has a molecular weight of 246.74 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-1-prop-2-ynylindol-3-yl)propan-1-amine is sourced from PubChem (CID 89457230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).