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

C30H25N3O3 — CID 25127742

IUPACN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide
SMILESCOc1ccccc1C#Cc1cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c2ncccc2c1
InChIInChI=1S/C30H25N3O3/c1-36-28-11-5-2-7-21(28)13-12-20-15-22-8-6-14-31-29(22)26(16-20)30(35)33-24(19-34)17-23-18-32-27-10-4-3-9-25(23)27/h2-11,14-16,18,24,32,34H,17,19H2,1H3,(H,33,35)/t24-/m1/s1
InChIKeyBOWARNINZJIWTO-XMMPIXPASA-N
MW475.55 g/mol
LogP4.46
Rot. Bonds6

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

N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide (PubChem CID 25127742) has the molecular formula C30H25N3O3 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide.

Molecular Properties

Compound NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide
PubChem CID25127742
Molecular FormulaC30H25N3O3
Molecular Weight475.55 g/mol
Exact Mass475.19
IUPAC NameN-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide
SMILESCOc1ccccc1C#Cc1cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c2ncccc2c1
InChIInChI=1S/C30H25N3O3/c1-36-28-11-5-2-7-21(28)13-12-20-15-22-8-6-14-31-29(22)26(16-20)30(35)33-24(19-34)17-23-18-32-27-10-4-3-9-25(23)27/h2-11,14-16,18,24,32,34H,17,19H2,1H3,(H,33,35)/t24-/m1/s1
InChIKeyBOWARNINZJIWTO-XMMPIXPASA-N
XLogP4.46
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
CID 74388973
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
2-ethoxy-5-ethynyl-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25127425
methyl (2R)-3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]propanoate
CID 69121697
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methylphenyl)ethynyl]-2H-chromene-8-carboxamide
CID 24959107
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-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propoxy-5-quinolin-6-ylbenzamide
CID 58831865
6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 58831981
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-methoxy-5-(3-methoxyphenyl)benzamide
CID 58831850
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-methoxyphenyl)ethynyl]quinoline-8-carboxamide?
The IUPAC name of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide (CID 25127742) is N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide.
What is the SMILES notation for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide?
The canonical SMILES for N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide is COc1ccccc1C#Cc1cc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c2ncccc2c1.
What is the InChIKey of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide?
The InChIKey is BOWARNINZJIWTO-XMMPIXPASA-N. The full InChI is InChI=1S/C30H25N3O3/c1-36-28-11-5-2-7-21(28)13-12-20-15-22-8-6-14-31-29(22)26(16-20)30(35)33-24(19-34)17-23-18-32-27-10-4-3-9-25(23)27/h2-11,14-16,18,24,32,34H,17,19H2,1H3,(H,33,35)/t24-/m1/s1.
What are the key properties of N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide?
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-6-[2-(2-methoxyphenyl)ethynyl]quinoline-8-carboxamide has a molecular weight of 475.55 g/mol, XLogP of 4.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 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-methoxyphenyl)ethynyl]quinoline-8-carboxamide is sourced from PubChem (CID 25127742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).