4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

C14H18ClN3O — CID 95712281

IUPAC4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESClc1cc(NCCC[C@H]2CCOC2)nc2[nH]ccc12
InChIInChI=1S/C14H18ClN3O/c15-12-8-13(18-14-11(12)3-6-17-14)16-5-1-2-10-4-7-19-9-10/h3,6,8,10H,1-2,4-5,7,9H2,(H2,16,17,18)/t10-/m0/s1
InChIKeyJRZRBIQWNOPDNZ-JTQLQIEISA-N
MW279.77 g/mol
LogP3.44
Rot. Bonds5

About 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine

4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 95712281) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
PubChem CID95712281
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
SMILESClc1cc(NCCC[C@H]2CCOC2)nc2[nH]ccc12
InChIInChI=1S/C14H18ClN3O/c15-12-8-13(18-14-11(12)3-6-17-14)16-5-1-2-10-4-7-19-9-10/h3,6,8,10H,1-2,4-5,7,9H2,(H2,16,17,18)/t10-/m0/s1
InChIKeyJRZRBIQWNOPDNZ-JTQLQIEISA-N
XLogP3.44
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine (CID 95712281) is 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine is Clc1cc(NCCC[C@H]2CCOC2)nc2[nH]ccc12.
What is the InChIKey of 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is JRZRBIQWNOPDNZ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H18ClN3O/c15-12-8-13(18-14-11(12)3-6-17-14)16-5-1-2-10-4-7-19-9-10/h3,6,8,10H,1-2,4-5,7,9H2,(H2,16,17,18)/t10-/m0/s1.
What are the key properties of 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine?
4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 279.77 g/mol, XLogP of 3.44, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[(3S)-oxolan-3-yl]propyl]-1H-pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 95712281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).