3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol

C18H19Cl2N3O3 — CID 170426666

IUPAC3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
SMILESOCCCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CC(O)CC1
InChIInChI=1S/C18H19Cl2N3O3/c19-12-6-14(26-5-1-4-24)16-15(10-7-21-22-8-10)13-3-2-11(25)9-23(13)18(16)17(12)20/h6-8,11,24-25H,1-5,9H2,(H,21,22)
InChIKeyHNFKQWAITDESIP-UHFFFAOYSA-N
MW396.27 g/mol
LogP3.41
Rot. Bonds5

About 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol

3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol (PubChem CID 170426666) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol.

Molecular Properties

Compound Name3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
PubChem CID170426666
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol
SMILESOCCCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CC(O)CC1
InChIInChI=1S/C18H19Cl2N3O3/c19-12-6-14(26-5-1-4-24)16-15(10-7-21-22-8-10)13-3-2-11(25)9-23(13)18(16)17(12)20/h6-8,11,24-25H,1-5,9H2,(H,21,22)
InChIKeyHNFKQWAITDESIP-UHFFFAOYSA-N
XLogP3.41
TPSA83.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.27
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?
The IUPAC name of 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol (CID 170426666) is 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol.
What is the SMILES notation for 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?
The canonical SMILES for 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol is OCCCOc1cc(Cl)c(Cl)c2c1c(-c1cn[nH]c1)c1n2CC(O)CC1.
What is the InChIKey of 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?
The InChIKey is HNFKQWAITDESIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c19-12-6-14(26-5-1-4-24)16-15(10-7-21-22-8-10)13-3-2-11(25)9-23(13)18(16)17(12)20/h6-8,11,24-25H,1-5,9H2,(H,21,22).
What are the key properties of 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol?
3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol has a molecular weight of 396.27 g/mol, XLogP of 3.41, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-1-(3-hydroxypropoxy)-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-ol is sourced from PubChem (CID 170426666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).