7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole

C36H41N3O3 — CID 160643537

IUPAC7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole
SMILESCOc1cc2c(cc1OC1CCCC1)C(CCc1c[nH]c3ccc(C)cc13)N(C=O)CC2.Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C27H32N2O3.C9H9N/c1-18-7-9-24-22(13-18)20(16-28-24)8-10-25-23-15-27(32-21-5-3-4-6-21)26(31-2)14-19(23)11-12-29(25)17-30;1-7-2-3-9-8(6-7)4-5-10-9/h7,9,13-17,21,25,28H,3-6,8,10-12H2,1-2H3;2-6,10H,1H3
InChIKeyRJMKLYHFTXNLBH-UHFFFAOYSA-N
MW563.74 g/mol
LogP7.97
Rot. Bonds7

About 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole

7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole (PubChem CID 160643537) has the molecular formula C36H41N3O3 and a molecular weight of 563.74 g/mol. Its IUPAC name is 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole.

Molecular Properties

Compound Name7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole
PubChem CID160643537
Molecular FormulaC36H41N3O3
Molecular Weight563.74 g/mol
Exact Mass563.31
IUPAC Name7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole
SMILESCOc1cc2c(cc1OC1CCCC1)C(CCc1c[nH]c3ccc(C)cc13)N(C=O)CC2.Cc1ccc2[nH]ccc2c1
InChIInChI=1S/C27H32N2O3.C9H9N/c1-18-7-9-24-22(13-18)20(16-28-24)8-10-25-23-15-27(32-21-5-3-4-6-21)26(31-2)14-19(23)11-12-29(25)17-30;1-7-2-3-9-8(6-7)4-5-10-9/h7,9,13-17,21,25,28H,3-6,8,10-12H2,1-2H3;2-6,10H,1H3
InChIKeyRJMKLYHFTXNLBH-UHFFFAOYSA-N
XLogP7.97
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 57.97
H-Bond Donors ≤ 52
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-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole?
The IUPAC name of 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole (CID 160643537) is 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole.
What is the SMILES notation for 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole?
The canonical SMILES for 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole is COc1cc2c(cc1OC1CCCC1)C(CCc1c[nH]c3ccc(C)cc13)N(C=O)CC2.Cc1ccc2[nH]ccc2c1.
What is the InChIKey of 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole?
The InChIKey is RJMKLYHFTXNLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3.C9H9N/c1-18-7-9-24-22(13-18)20(16-28-24)8-10-25-23-15-27(32-21-5-3-4-6-21)26(31-2)14-19(23)11-12-29(25)17-30;1-7-2-3-9-8(6-7)4-5-10-9/h7,9,13-17,21,25,28H,3-6,8,10-12H2,1-2H3;2-6,10H,1H3.
What are the key properties of 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole?
7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole has a molecular weight of 563.74 g/mol, XLogP of 7.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-cyclopentyloxy-6-methoxy-1-[2-(5-methyl-1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carbaldehyde;5-methyl-1H-indole is sourced from PubChem (CID 160643537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).