(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

C26H22N2O3 — CID 8834116

IUPAC(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C26H22N2O3/c29-25(27-13-12-19-16-28-23-9-5-4-8-21(19)23)18-10-11-22-20(14-18)15-24(31-26(22)30)17-6-2-1-3-7-17/h1-11,14,16,24,28H,12-13,15H2,(H,27,29)/t24-/m0/s1
InChIKeyPDSBTNLSOIXPNS-DEOSSOPVSA-N
MW410.47 g/mol
LogP4.59
Rot. Bonds5

About (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide

(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (PubChem CID 8834116) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
PubChem CID8834116
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
SMILESO=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O
InChIInChI=1S/C26H22N2O3/c29-25(27-13-12-19-16-28-23-9-5-4-8-21(19)23)18-10-11-22-20(14-18)15-24(31-26(22)30)17-6-2-1-3-7-17/h1-11,14,16,24,28H,12-13,15H2,(H,27,29)/t24-/m0/s1
InChIKeyPDSBTNLSOIXPNS-DEOSSOPVSA-N
XLogP4.59
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide with MolForge

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Related Compounds

(3R)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 8834121
1-oxo-3-phenyl-N-[2-(2,3,4-trimethoxyphenyl)ethyl]-3,4-dihydroisochromene-6-carboxamide
CID 166187776
1-N,4-N-bis[2-(1H-indol-3-yl)ethyl]benzene-1,4-dicarboxamide
CID 42988811
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683064
N-[2-(1H-indol-3-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 18532713
N-ethoxy-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 18169127
5-N-benzyl-3-N-[2-(1H-indol-3-yl)ethyl]pyridine-3,5-dicarboxamide
CID 109104994
3-chloro-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 787235
N-[2-(1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 9120119
N-[2-(1H-indol-3-yl)ethyl]-3-methyl-2-oxo-1,3-benzoxazole-6-carboxamide
CID 110766514
N-[2-(1H-indol-3-yl)ethyl]-4-piperidin-1-yl-3-piperidin-1-ylsulfonylbenzamide
CID 46349257
(3S)-N-(4-chlorophenyl)-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide
CID 7274281

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The IUPAC name of (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide (CID 8834116) is (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide.
What is the SMILES notation for (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The canonical SMILES for (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1ccc2c(c1)C[C@@H](c1ccccc1)OC2=O.
What is the InChIKey of (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
The InChIKey is PDSBTNLSOIXPNS-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H22N2O3/c29-25(27-13-12-19-16-28-23-9-5-4-8-21(19)23)18-10-11-22-20(14-18)15-24(31-26(22)30)17-6-2-1-3-7-17/h1-11,14,16,24,28H,12-13,15H2,(H,27,29)/t24-/m0/s1.
What are the key properties of (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide?
(3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide has a molecular weight of 410.47 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(1H-indol-3-yl)ethyl]-1-oxo-3-phenyl-3,4-dihydroisochromene-6-carboxamide is sourced from PubChem (CID 8834116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).