2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H23N3O3 — CID 2998186

IUPAC2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C25H23N3O3/c29-24(26-12-11-18-15-27-21-9-4-3-8-20(18)21)22-14-17-6-1-2-7-19(17)16-28(22)25(30)23-10-5-13-31-23/h1-10,13,15,22,27H,11-12,14,16H2,(H,26,29)
InChIKeyGMXAYDDYWFPNPP-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.69
Rot. Bonds5

About 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 2998186) has the molecular formula C25H23N3O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID2998186
Molecular FormulaC25H23N3O3
Molecular Weight413.48 g/mol
Exact Mass413.17
IUPAC Name2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)C1Cc2ccccc2CN1C(=O)c1ccco1
InChIInChI=1S/C25H23N3O3/c29-24(26-12-11-18-15-27-21-9-4-3-8-20(18)21)22-14-17-6-1-2-7-19(17)16-28(22)25(30)23-10-5-13-31-23/h1-10,13,15,22,27H,11-12,14,16H2,(H,26,29)
InChIKeyGMXAYDDYWFPNPP-UHFFFAOYSA-N
XLogP3.69
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 2998186) is 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is O=C(NCCc1c[nH]c2ccccc12)C1Cc2ccccc2CN1C(=O)c1ccco1.
What is the InChIKey of 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GMXAYDDYWFPNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O3/c29-24(26-12-11-18-15-27-21-9-4-3-8-20(18)21)22-14-17-6-1-2-7-19(17)16-28(22)25(30)23-10-5-13-31-23/h1-10,13,15,22,27H,11-12,14,16H2,(H,26,29).
What are the key properties of 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(furan-2-carbonyl)-N-[2-(1H-indol-3-yl)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 2998186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).