2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline

C18H18ClN3 — CID 86615261

IUPAC2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1[nH]c2c(N3CCc4ccccc4C3)nc(Cl)cc2c1C
InChIInChI=1S/C18H18ClN3/c1-11-12(2)20-17-15(11)9-16(19)21-18(17)22-8-7-13-5-3-4-6-14(13)10-22/h3-6,9,20H,7-8,10H2,1-2H3
InChIKeyGVVPEBVBJNAHRV-UHFFFAOYSA-N
MW311.82 g/mol
LogP4.40
Rot. Bonds1

About 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline

2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline (PubChem CID 86615261) has the molecular formula C18H18ClN3 and a molecular weight of 311.82 g/mol. Its IUPAC name is 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
PubChem CID86615261
Molecular FormulaC18H18ClN3
Molecular Weight311.82 g/mol
Exact Mass311.12
IUPAC Name2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline
SMILESCc1[nH]c2c(N3CCc4ccccc4C3)nc(Cl)cc2c1C
InChIInChI=1S/C18H18ClN3/c1-11-12(2)20-17-15(11)9-16(19)21-18(17)22-8-7-13-5-3-4-6-14(13)10-22/h3-6,9,20H,7-8,10H2,1-2H3
InChIKeyGVVPEBVBJNAHRV-UHFFFAOYSA-N
XLogP4.40
TPSA31.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.82
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline (CID 86615261) is 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline is Cc1[nH]c2c(N3CCc4ccccc4C3)nc(Cl)cc2c1C.
What is the InChIKey of 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline?
The InChIKey is GVVPEBVBJNAHRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3/c1-11-12(2)20-17-15(11)9-16(19)21-18(17)22-8-7-13-5-3-4-6-14(13)10-22/h3-6,9,20H,7-8,10H2,1-2H3.
What are the key properties of 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline?
2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline has a molecular weight of 311.82 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,3-dimethyl-1H-pyrrolo[2,3-c]pyridin-7-yl)-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 86615261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).