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

C16H15Cl2N3O — CID 170427390

IUPAC[3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol
SMILESOCC1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C16H15Cl2N3O/c17-12-2-1-11-14(10-6-19-20-7-10)13-5-9(8-22)3-4-21(13)16(11)15(12)18/h1-2,6-7,9,22H,3-5,8H2,(H,19,20)
InChIKeyMMFQSZXNYPXTMO-UHFFFAOYSA-N
MW336.22 g/mol
LogP3.89
Rot. Bonds2

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

[3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol (PubChem CID 170427390) has the molecular formula C16H15Cl2N3O and a molecular weight of 336.22 g/mol. Its IUPAC name is [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol.

Molecular Properties

Compound Name[3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol
PubChem CID170427390
Molecular FormulaC16H15Cl2N3O
Molecular Weight336.22 g/mol
Exact Mass335.06
IUPAC Name[3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol
SMILESOCC1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C16H15Cl2N3O/c17-12-2-1-11-14(10-6-19-20-7-10)13-5-9(8-22)3-4-21(13)16(11)15(12)18/h1-2,6-7,9,22H,3-5,8H2,(H,19,20)
InChIKeyMMFQSZXNYPXTMO-UHFFFAOYSA-N
XLogP3.89
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.22
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[6,7-dichloro-9-(1H-pyrazol-4-yl)-1,3,4,5-tetrahydro-2H-pyrido[4,3-b]indol-2-yl]-2-hydroxyethan-1-one
CID 138393371
US20230391786, Example 186
CID 170427139
US20230391786, Example 187
CID 170427620
US20230391786, Example 20
CID 170426488
US20230391786, Example 205
CID 170426614
US20230391786, Example 210
CID 170426624
US20230391786, Example 18
CID 170426673
US20230391786, Example 121
CID 170426705
US20230391786, Example 297
CID 170426718
US20230391786, Example 253
CID 170426728
US20230391786, Example 278
CID 170426754
US20230391786, Example 192
CID 170426758

Frequently Asked Questions

What is the IUPAC name of [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol?
The IUPAC name of [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol (CID 170427390) is [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol.
What is the SMILES notation for [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol?
The canonical SMILES for [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol is OCC1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol?
The InChIKey is MMFQSZXNYPXTMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2N3O/c17-12-2-1-11-14(10-6-19-20-7-10)13-5-9(8-22)3-4-21(13)16(11)15(12)18/h1-2,6-7,9,22H,3-5,8H2,(H,19,20).
What are the key properties of [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol?
[3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol has a molecular weight of 336.22 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methanol is sourced from PubChem (CID 170427390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).