11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile

C22H18ClN3O2 — CID 163629094

IUPAC11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile
SMILESCOc1ccc2c(c1)c1c(n2C)C=C(C#N)C(=O)CCC1c1ccc(Cl)nc1
InChIInChI=1S/C22H18ClN3O2/c1-26-18-6-4-15(28-2)10-17(18)22-16(13-3-8-21(23)25-12-13)5-7-20(27)14(11-24)9-19(22)26/h3-4,6,8-10,12,16H,5,7H2,1-2H3
InChIKeyHUNOOVBXQHVKSW-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.64
Rot. Bonds2

About 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile

11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile (PubChem CID 163629094) has the molecular formula C22H18ClN3O2 and a molecular weight of 391.86 g/mol. Its IUPAC name is 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile.

Molecular Properties

Compound Name11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile
PubChem CID163629094
Molecular FormulaC22H18ClN3O2
Molecular Weight391.86 g/mol
Exact Mass391.11
IUPAC Name11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile
SMILESCOc1ccc2c(c1)c1c(n2C)C=C(C#N)C(=O)CCC1c1ccc(Cl)nc1
InChIInChI=1S/C22H18ClN3O2/c1-26-18-6-4-15(28-2)10-17(18)22-16(13-3-8-21(23)25-12-13)5-7-20(27)14(11-24)9-19(22)26/h3-4,6,8-10,12,16H,5,7H2,1-2H3
InChIKeyHUNOOVBXQHVKSW-UHFFFAOYSA-N
XLogP4.64
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile?
The IUPAC name of 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile (CID 163629094) is 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile.
What is the SMILES notation for 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile?
The canonical SMILES for 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile is COc1ccc2c(c1)c1c(n2C)C=C(C#N)C(=O)CCC1c1ccc(Cl)nc1.
What is the InChIKey of 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile?
The InChIKey is HUNOOVBXQHVKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2/c1-26-18-6-4-15(28-2)10-17(18)22-16(13-3-8-21(23)25-12-13)5-7-20(27)14(11-24)9-19(22)26/h3-4,6,8-10,12,16H,5,7H2,1-2H3.
What are the key properties of 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile?
11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile has a molecular weight of 391.86 g/mol, XLogP of 4.64, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(6-chloro-3-pyridinyl)-2-methoxy-5-methyl-8-oxo-10,11-dihydro-9H-cycloocta[b]indole-7-carbonitrile is sourced from PubChem (CID 163629094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).