2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid

C23H25N3O3 — CID 122109293

IUPAC2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
SMILESCn1nc(CC(=O)NC(CC2CCCc3ccccc32)C(=O)O)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-26-21-12-5-4-11-18(21)19(25-26)14-22(27)24-20(23(28)29)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-5,7,10-12,16,20H,6,8-9,13-14H2,1H3,(H,24,27)(H,28,29)
InChIKeyLKLXNNBKWJDRRI-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.20
Rot. Bonds6

About 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid

2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid (PubChem CID 122109293) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid.

Molecular Properties

Compound Name2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
PubChem CID122109293
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid
SMILESCn1nc(CC(=O)NC(CC2CCCc3ccccc32)C(=O)O)c2ccccc21
InChIInChI=1S/C23H25N3O3/c1-26-21-12-5-4-11-18(21)19(25-26)14-22(27)24-20(23(28)29)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-5,7,10-12,16,20H,6,8-9,13-14H2,1H3,(H,24,27)(H,28,29)
InChIKeyLKLXNNBKWJDRRI-UHFFFAOYSA-N
XLogP3.20
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid?
The IUPAC name of 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid (CID 122109293) is 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid.
What is the SMILES notation for 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid?
The canonical SMILES for 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid is Cn1nc(CC(=O)NC(CC2CCCc3ccccc32)C(=O)O)c2ccccc21.
What is the InChIKey of 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid?
The InChIKey is LKLXNNBKWJDRRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3/c1-26-21-12-5-4-11-18(21)19(25-26)14-22(27)24-20(23(28)29)13-16-9-6-8-15-7-2-3-10-17(15)16/h2-5,7,10-12,16,20H,6,8-9,13-14H2,1H3,(H,24,27)(H,28,29).
What are the key properties of 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid?
2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid has a molecular weight of 391.47 g/mol, XLogP of 3.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-methylindazol-3-yl)acetyl]amino]-3-(1,2,3,4-tetrahydronaphthalen-1-yl)propanoic acid is sourced from PubChem (CID 122109293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).