benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C26H24N2O2 — CID 71606648

IUPACbenzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C2c3ccccc3CCN2C(=O)OCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C26H24N2O2/c1-18-21-12-7-8-14-23(21)27-24(18)25-22-13-6-5-11-20(22)15-16-28(25)26(29)30-17-19-9-3-2-4-10-19/h2-14,25,27H,15-17H2,1H3
InChIKeyMIVXRPHORWHESG-UHFFFAOYSA-N
MW396.49 g/mol
LogP5.76
Rot. Bonds3

About benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 71606648) has the molecular formula C26H24N2O2 and a molecular weight of 396.49 g/mol. Its IUPAC name is benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID71606648
Molecular FormulaC26H24N2O2
Molecular Weight396.49 g/mol
Exact Mass396.18
IUPAC Namebenzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCc1c(C2c3ccccc3CCN2C(=O)OCc2ccccc2)[nH]c2ccccc12
InChIInChI=1S/C26H24N2O2/c1-18-21-12-7-8-14-23(21)27-24(18)25-22-13-6-5-11-20(22)15-16-28(25)26(29)30-17-19-9-3-2-4-10-19/h2-14,25,27H,15-17H2,1H3
InChIKeyMIVXRPHORWHESG-UHFFFAOYSA-N
XLogP5.76
TPSA45.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl 1-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 122204910
benzyl 1-(furan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 166559307
ethyl 1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21266263
ethyl 1-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59536356
2-[4-ethylsulfonyl-2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)phenoxy]acetic acid
CID 66653892
benzyl 1-buta-1,3-dien-2-yl-3,4-dihydro-1H-isoquinoline-2-carboxylate;yttrium
CID 162403165
ethyl 1-(2,5-dihydroxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15113402
2-[2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-1-yl)-4-(trifluoromethyl)phenoxy]acetic acid
CID 56597552
benzyl 1-[2-(2-amino-2-hydroxyiminoethoxy)-5-chlorophenyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 123173361
2-[4-chloro-2-[2-[(4-fluorophenyl)methoxycarbonyl]-3,4-dihydro-1H-isoquinolin-1-yl]phenoxy]acetic acid
CID 66654139
benzyl 8-methyl-1-(2-oxopropyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 11404968
benzyl 1-[2-(4-phenylphenyl)ethynyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 154717927

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 71606648) is benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is Cc1c(C2c3ccccc3CCN2C(=O)OCc2ccccc2)[nH]c2ccccc12.
What is the InChIKey of benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is MIVXRPHORWHESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O2/c1-18-21-12-7-8-14-23(21)27-24(18)25-22-13-6-5-11-20(22)15-16-28(25)26(29)30-17-19-9-3-2-4-10-19/h2-14,25,27H,15-17H2,1H3.
What are the key properties of benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 396.49 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(3-methyl-1H-indol-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 71606648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).