N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide

C30H26N2O3 — CID 24959107

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide
SMILESCc1ccccc1C#Cc1cc2c(c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c1)OCC=C2
InChIInChI=1S/C30H26N2O3/c1-20-7-2-3-8-22(20)13-12-21-15-23-9-6-14-35-29(23)27(16-21)30(34)32-25(19-33)17-24-18-31-28-11-5-4-10-26(24)28/h2-11,15-16,18,25,31,33H,14,17,19H2,1H3,(H,32,34)/t25-/m1/s1
InChIKeyISEBSFDFOATNNK-RUZDIDTESA-N
MW462.55 g/mol
LogP4.62
Rot. Bonds5

About N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide (PubChem CID 24959107) has the molecular formula C30H26N2O3 and a molecular weight of 462.55 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide
PubChem CID24959107
Molecular FormulaC30H26N2O3
Molecular Weight462.55 g/mol
Exact Mass462.19
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide
SMILESCc1ccccc1C#Cc1cc2c(c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c1)OCC=C2
InChIInChI=1S/C30H26N2O3/c1-20-7-2-3-8-22(20)13-12-21-15-23-9-6-14-35-29(23)27(16-21)30(34)32-25(19-33)17-24-18-31-28-11-5-4-10-26(24)28/h2-11,15-16,18,25,31,33H,14,17,19H2,1H3,(H,32,34)/t25-/m1/s1
InChIKeyISEBSFDFOATNNK-RUZDIDTESA-N
XLogP4.62
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]-2H-chromene-8-carboxamide
CID 24959109
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,2-dimethyl-6-[2-[4-(methylcarbamoyl)phenyl]ethynyl]chromene-8-carboxamide
CID 59786687
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-[2-(2,4,5-trimethylphenyl)ethynyl]benzamide
CID 25123125
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide
CID 25127742
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786728
7-(5-cyclohexylpent-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 25206919
5-[2-(4-cyanophenyl)ethynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxybenzamide
CID 59804463
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
N-[(2S)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-4,5-dimethylthiophene-2-carboxamide
CID 124516062
2-ethoxy-5-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25127425
2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428984
2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25207386

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide (CID 24959107) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide is Cc1ccccc1C#Cc1cc2c(c(C(=O)N[C@@H](CO)Cc3c[nH]c4ccccc34)c1)OCC=C2.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide?
The InChIKey is ISEBSFDFOATNNK-RUZDIDTESA-N. The full InChI is InChI=1S/C30H26N2O3/c1-20-7-2-3-8-22(20)13-12-21-15-23-9-6-14-35-29(23)27(16-21)30(34)32-25(19-33)17-24-18-31-28-11-5-4-10-26(24)28/h2-11,15-16,18,25,31,33H,14,17,19H2,1H3,(H,32,34)/t25-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 4.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide is sourced from PubChem (CID 24959107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).