N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide

C23H20ClN3O2 — CID 71827376

IUPACN-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(C(=O)NC2CCCc3c2[nH]c2ccc(Cl)cc32)c2ccccc2c1=O
InChIInChI=1S/C23H20ClN3O2/c1-27-12-18(14-5-2-3-6-16(14)23(27)29)22(28)26-20-8-4-7-15-17-11-13(24)9-10-19(17)25-21(15)20/h2-3,5-6,9-12,20,25H,4,7-8H2,1H3,(H,26,28)
InChIKeyDHJQZCZVYZIFLZ-UHFFFAOYSA-N
MW405.89 g/mol
LogP4.48
Rot. Bonds2

About N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide

N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide (PubChem CID 71827376) has the molecular formula C23H20ClN3O2 and a molecular weight of 405.89 g/mol. Its IUPAC name is N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide
PubChem CID71827376
Molecular FormulaC23H20ClN3O2
Molecular Weight405.89 g/mol
Exact Mass405.12
IUPAC NameN-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide
SMILESCn1cc(C(=O)NC2CCCc3c2[nH]c2ccc(Cl)cc32)c2ccccc2c1=O
InChIInChI=1S/C23H20ClN3O2/c1-27-12-18(14-5-2-3-6-16(14)23(27)29)22(28)26-20-8-4-7-15-17-11-13(24)9-10-19(17)25-21(15)20/h2-3,5-6,9-12,20,25H,4,7-8H2,1H3,(H,26,28)
InChIKeyDHJQZCZVYZIFLZ-UHFFFAOYSA-N
XLogP4.48
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.89
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide?
The IUPAC name of N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide (CID 71827376) is N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide.
What is the SMILES notation for N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide?
The canonical SMILES for N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide is Cn1cc(C(=O)NC2CCCc3c2[nH]c2ccc(Cl)cc32)c2ccccc2c1=O.
What is the InChIKey of N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide?
The InChIKey is DHJQZCZVYZIFLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O2/c1-27-12-18(14-5-2-3-6-16(14)23(27)29)22(28)26-20-8-4-7-15-17-11-13(24)9-10-19(17)25-21(15)20/h2-3,5-6,9-12,20,25H,4,7-8H2,1H3,(H,26,28).
What are the key properties of N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide?
N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide has a molecular weight of 405.89 g/mol, XLogP of 4.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)-2-methyl-1-oxoisoquinoline-4-carboxamide is sourced from PubChem (CID 71827376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).