[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone

C27H27N3O3 — CID 139399458

IUPAC[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
SMILESCOc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2
InChIInChI=1S/C27H27N3O3/c1-32-25-15-19-11-14-30(27(31)18-9-12-28-13-10-18)24(22(19)16-26(25)33-2)8-7-20-17-29-23-6-4-3-5-21(20)23/h3-6,9-10,12-13,15-17,24,29H,7-8,11,14H2,1-2H3
InChIKeySGAZEWMQVPGEQA-UHFFFAOYSA-N
MW441.53 g/mol
LogP4.95
Rot. Bonds6

About [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone

[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone (PubChem CID 139399458) has the molecular formula C27H27N3O3 and a molecular weight of 441.53 g/mol. Its IUPAC name is [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
PubChem CID139399458
Molecular FormulaC27H27N3O3
Molecular Weight441.53 g/mol
Exact Mass441.21
IUPAC Name[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone
SMILESCOc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2
InChIInChI=1S/C27H27N3O3/c1-32-25-15-19-11-14-30(27(31)18-9-12-28-13-10-18)24(22(19)16-26(25)33-2)8-7-20-17-29-23-6-4-3-5-21(20)23/h3-6,9-10,12-13,15-17,24,29H,7-8,11,14H2,1-2H3
InChIKeySGAZEWMQVPGEQA-UHFFFAOYSA-N
XLogP4.95
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The IUPAC name of [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone (CID 139399458) is [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone is COc1cc2c(cc1OC)C(CCc1c[nH]c3ccccc13)N(C(=O)c1ccncc1)CC2.
What is the InChIKey of [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
The InChIKey is SGAZEWMQVPGEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3/c1-32-25-15-19-11-14-30(27(31)18-9-12-28-13-10-18)24(22(19)16-26(25)33-2)8-7-20-17-29-23-6-4-3-5-21(20)23/h3-6,9-10,12-13,15-17,24,29H,7-8,11,14H2,1-2H3.
What are the key properties of [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone?
[1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone has a molecular weight of 441.53 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1H-indol-3-yl)ethyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 139399458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).