3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid

C31H30N2O5 — CID 87626871

IUPAC3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid
SMILESCOc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC(C)(Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C31H30N2O5/c1-20(2)38-28-16-14-21(13-15-22-9-5-8-12-27(22)37-4)17-25(28)29(34)33-31(3,30(35)36)18-23-19-32-26-11-7-6-10-24(23)26/h5-12,14,16-17,19-20,32H,18H2,1-4H3,(H,33,34)(H,35,36)
InChIKeySABFASVWCNDSHD-UHFFFAOYSA-N
MW510.59 g/mol
LogP5.18
Rot. Bonds8

About 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid

3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid (PubChem CID 87626871) has the molecular formula C31H30N2O5 and a molecular weight of 510.59 g/mol. Its IUPAC name is 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid
PubChem CID87626871
Molecular FormulaC31H30N2O5
Molecular Weight510.59 g/mol
Exact Mass510.22
IUPAC Name3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid
SMILESCOc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC(C)(Cc2c[nH]c3ccccc23)C(=O)O)c1
InChIInChI=1S/C31H30N2O5/c1-20(2)38-28-16-14-21(13-15-22-9-5-8-12-27(22)37-4)17-25(28)29(34)33-31(3,30(35)36)18-23-19-32-26-11-7-6-10-24(23)26/h5-12,14,16-17,19-20,32H,18H2,1-4H3,(H,33,34)(H,35,36)
InChIKeySABFASVWCNDSHD-UHFFFAOYSA-N
XLogP5.18
TPSA100.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.59
LogP ≤ 55.18
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

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]-2-propan-2-yloxy-5-[2-(2,4,5-trimethylphenyl)ethynyl]benzamide
CID 25123125
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
5-[2-(1,3-benzodioxol-5-yl)ethynyl]-N-[2-(1H-indol-3-yl)ethyl]-2-propan-2-yloxybenzamide
CID 71090469
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-propan-2-yloxy-5-(2-pyridin-2-ylethynyl)benzamide
CID 74388973
N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(3-methoxyphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185917
N-[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]-5-[2-(2-hydroxy-5-phenylphenyl)ethynyl]-2-(trifluoromethoxy)benzamide
CID 25185638
N-[4-(hydroxymethyl)-1,2,3,9-tetrahydrocarbazol-4-yl]-5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 25019440
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
3-fluoro-5-[3-[[1-hydroxy-3-(1H-indol-3-yl)-2-methylpropan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]benzoic acid
CID 68850831
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294

Frequently Asked Questions

What is the IUPAC name of 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid?
The IUPAC name of 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid (CID 87626871) is 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid is COc1ccccc1C#Cc1ccc(OC(C)C)c(C(=O)NC(C)(Cc2c[nH]c3ccccc23)C(=O)O)c1.
What is the InChIKey of 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid?
The InChIKey is SABFASVWCNDSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O5/c1-20(2)38-28-16-14-21(13-15-22-9-5-8-12-27(22)37-4)17-25(28)29(34)33-31(3,30(35)36)18-23-19-32-26-11-7-6-10-24(23)26/h5-12,14,16-17,19-20,32H,18H2,1-4H3,(H,33,34)(H,35,36).
What are the key properties of 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid?
3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid has a molecular weight of 510.59 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-indol-3-yl)-2-[[5-[2-(2-methoxyphenyl)ethynyl]-2-propan-2-yloxybenzoyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 87626871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).