2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

C27H27N3O3S — CID 15995298

IUPAC2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccs2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H27N3O3S/c1-29-17-22(19-9-5-6-12-23(19)29)25-24(26(31)28-16-18-8-7-15-34-18)20-10-3-4-11-21(20)27(32)30(25)13-14-33-2/h3-12,15,17,24-25H,13-14,16H2,1-2H3,(H,28,31)
InChIKeyPHKSBBYQNNFKTH-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.48
Rot. Bonds7

About 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide

2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 15995298) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound Name2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID15995298
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)NCc2cccs2)C1c1cn(C)c2ccccc12
InChIInChI=1S/C27H27N3O3S/c1-29-17-22(19-9-5-6-12-23(19)29)25-24(26(31)28-16-18-8-7-15-34-18)20-10-3-4-11-21(20)27(32)30(25)13-14-33-2/h3-12,15,17,24-25H,13-14,16H2,1-2H3,(H,28,31)
InChIKeyPHKSBBYQNNFKTH-UHFFFAOYSA-N
XLogP4.48
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide (CID 15995298) is 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)NCc2cccs2)C1c1cn(C)c2ccccc12.
What is the InChIKey of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is PHKSBBYQNNFKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-29-17-22(19-9-5-6-12-23(19)29)25-24(26(31)28-16-18-8-7-15-34-18)20-10-3-4-11-21(20)27(32)30(25)13-14-33-2/h3-12,15,17,24-25H,13-14,16H2,1-2H3,(H,28,31).
What are the key properties of 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide?
2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethyl)-3-(1-methylindol-3-yl)-1-oxo-N-(thiophen-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 15995298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).