7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

C19H16ClN3O2 — CID 88910473

IUPAC7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESCc1c(C=O)c(Cl)cc2c1CCN(C(=O)c1ccc3cn[nH]c3c1)C2
InChIInChI=1S/C19H16ClN3O2/c1-11-15-4-5-23(9-14(15)6-17(20)16(11)10-24)19(25)12-2-3-13-8-21-22-18(13)7-12/h2-3,6-8,10H,4-5,9H2,1H3,(H,21,22)
InChIKeyAUAQHOCUFAWHCP-UHFFFAOYSA-N
MW353.81 g/mol
LogP3.54
Rot. Bonds2

About 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde

7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (PubChem CID 88910473) has the molecular formula C19H16ClN3O2 and a molecular weight of 353.81 g/mol. Its IUPAC name is 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.

Molecular Properties

Compound Name7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
PubChem CID88910473
Molecular FormulaC19H16ClN3O2
Molecular Weight353.81 g/mol
Exact Mass353.09
IUPAC Name7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde
SMILESCc1c(C=O)c(Cl)cc2c1CCN(C(=O)c1ccc3cn[nH]c3c1)C2
InChIInChI=1S/C19H16ClN3O2/c1-11-15-4-5-23(9-14(15)6-17(20)16(11)10-24)19(25)12-2-3-13-8-21-22-18(13)7-12/h2-3,6-8,10H,4-5,9H2,1H3,(H,21,22)
InChIKeyAUAQHOCUFAWHCP-UHFFFAOYSA-N
XLogP3.54
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The IUPAC name of 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde (CID 88910473) is 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde.
What is the SMILES notation for 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The canonical SMILES for 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is Cc1c(C=O)c(Cl)cc2c1CCN(C(=O)c1ccc3cn[nH]c3c1)C2.
What is the InChIKey of 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
The InChIKey is AUAQHOCUFAWHCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O2/c1-11-15-4-5-23(9-14(15)6-17(20)16(11)10-24)19(25)12-2-3-13-8-21-22-18(13)7-12/h2-3,6-8,10H,4-5,9H2,1H3,(H,21,22).
What are the key properties of 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde?
7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde has a molecular weight of 353.81 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(1H-indazole-6-carbonyl)-5-methyl-3,4-dihydro-1H-isoquinoline-6-carbaldehyde is sourced from PubChem (CID 88910473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).