[5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol

C20H21N3O2 — CID 129036074

IUPAC[5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol
SMILESC=CCOC(O)c1cc(C2CC2)cnc1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H21N3O2/c1-2-9-25-20(24)17-11-15(13-3-4-13)12-22-19(17)23-16-5-6-18-14(10-16)7-8-21-18/h2,5-8,10-13,20-21,24H,1,3-4,9H2,(H,22,23)
InChIKeyKGKISEWFFCRITE-UHFFFAOYSA-N
MW335.41 g/mol
LogP4.38
Rot. Bonds7

About [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol

[5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol (PubChem CID 129036074) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol.

Molecular Properties

Compound Name[5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol
PubChem CID129036074
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC Name[5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol
SMILESC=CCOC(O)c1cc(C2CC2)cnc1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C20H21N3O2/c1-2-9-25-20(24)17-11-15(13-3-4-13)12-22-19(17)23-16-5-6-18-14(10-16)7-8-21-18/h2,5-8,10-13,20-21,24H,1,3-4,9H2,(H,22,23)
InChIKeyKGKISEWFFCRITE-UHFFFAOYSA-N
XLogP4.38
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol?
The IUPAC name of [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol (CID 129036074) is [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol.
What is the SMILES notation for [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol?
The canonical SMILES for [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol is C=CCOC(O)c1cc(C2CC2)cnc1Nc1ccc2[nH]ccc2c1.
What is the InChIKey of [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol?
The InChIKey is KGKISEWFFCRITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-2-9-25-20(24)17-11-15(13-3-4-13)12-22-19(17)23-16-5-6-18-14(10-16)7-8-21-18/h2,5-8,10-13,20-21,24H,1,3-4,9H2,(H,22,23).
What are the key properties of [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol?
[5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol has a molecular weight of 335.41 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol is sourced from PubChem (CID 129036074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).