(8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid

C16H13Cl2N3O2 — CID 170795219

IUPAC(8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid
SMILESO=C(O)[C@H]1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C16H13Cl2N3O2/c17-11-2-1-10-13(9-6-19-20-7-9)12-5-8(16(22)23)3-4-21(12)15(10)14(11)18/h1-2,6-8H,3-5H2,(H,19,20)(H,22,23)/t8-/m0/s1
InChIKeyAOIWJKBSGFUOCU-QMMMGPOBSA-N
MW350.21 g/mol
LogP3.99
Rot. Bonds2

About (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid

(8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid (PubChem CID 170795219) has the molecular formula C16H13Cl2N3O2 and a molecular weight of 350.21 g/mol. Its IUPAC name is (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid.

Molecular Properties

Compound Name(8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid
PubChem CID170795219
Molecular FormulaC16H13Cl2N3O2
Molecular Weight350.21 g/mol
Exact Mass349.04
IUPAC Name(8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid
SMILESO=C(O)[C@H]1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1
InChIInChI=1S/C16H13Cl2N3O2/c17-11-2-1-10-13(9-6-19-20-7-9)12-5-8(16(22)23)3-4-21(12)15(10)14(11)18/h1-2,6-8H,3-5H2,(H,19,20)(H,22,23)/t8-/m0/s1
InChIKeyAOIWJKBSGFUOCU-QMMMGPOBSA-N
XLogP3.99
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.21
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid?
The IUPAC name of (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid (CID 170795219) is (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid.
What is the SMILES notation for (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid?
The canonical SMILES for (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid is O=C(O)[C@H]1CCn2c(c(-c3cn[nH]c3)c3ccc(Cl)c(Cl)c32)C1.
What is the InChIKey of (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid?
The InChIKey is AOIWJKBSGFUOCU-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H13Cl2N3O2/c17-11-2-1-10-13(9-6-19-20-7-9)12-5-8(16(22)23)3-4-21(12)15(10)14(11)18/h1-2,6-8H,3-5H2,(H,19,20)(H,22,23)/t8-/m0/s1.
What are the key properties of (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid?
(8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid has a molecular weight of 350.21 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3,4-dichloro-10-(1H-pyrazol-4-yl)-6,7,8,9-tetrahydropyrido[1,2-a]indole-8-carboxylic acid is sourced from PubChem (CID 170795219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).