2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid

C22H26N2O3 — CID 2829673

IUPAC2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26)
InChIKeyIIFQMULVPXMHCV-UHFFFAOYSA-N
MW366.46 g/mol
LogP3.50
Rot. Bonds5

About 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid

2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid (PubChem CID 2829673) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid
PubChem CID2829673
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid
SMILESO=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26)
InChIKeyIIFQMULVPXMHCV-UHFFFAOYSA-N
XLogP3.50
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid (CID 2829673) is 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)NC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is IIFQMULVPXMHCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c25-20(26)19(8-16-12-23-18-4-2-1-3-17(16)18)24-21(27)22-9-13-5-14(10-22)7-15(6-13)11-22/h1-4,12-15,19,23H,5-11H2,(H,24,27)(H,25,26).
What are the key properties of 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid?
2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 366.46 g/mol, XLogP of 3.50, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonylamino)-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 2829673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).