8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

C21H22N2O2 — CID 138028414

IUPAC8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(CNCc1ccc3[nH]ccc3c1)CCC2
InChIInChI=1S/C21H22N2O2/c24-21(25)17-6-5-15-2-1-3-18(19(15)11-17)13-22-12-14-4-7-20-16(10-14)8-9-23-20/h4-11,18,22-23H,1-3,12-13H2,(H,24,25)
InChIKeyNEJDYRHZXSRWAK-UHFFFAOYSA-N
MW334.42 g/mol
LogP4.08
Rot. Bonds5

About 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid

8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (PubChem CID 138028414) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.

Molecular Properties

Compound Name8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
PubChem CID138028414
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid
SMILESO=C(O)c1ccc2c(c1)C(CNCc1ccc3[nH]ccc3c1)CCC2
InChIInChI=1S/C21H22N2O2/c24-21(25)17-6-5-15-2-1-3-18(19(15)11-17)13-22-12-14-4-7-20-16(10-14)8-9-23-20/h4-11,18,22-23H,1-3,12-13H2,(H,24,25)
InChIKeyNEJDYRHZXSRWAK-UHFFFAOYSA-N
XLogP4.08
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The IUPAC name of 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid (CID 138028414) is 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid.
What is the SMILES notation for 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The canonical SMILES for 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is O=C(O)c1ccc2c(c1)C(CNCc1ccc3[nH]ccc3c1)CCC2.
What is the InChIKey of 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
The InChIKey is NEJDYRHZXSRWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2/c24-21(25)17-6-5-15-2-1-3-18(19(15)11-17)13-22-12-14-4-7-20-16(10-14)8-9-23-20/h4-11,18,22-23H,1-3,12-13H2,(H,24,25).
What are the key properties of 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid?
8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid has a molecular weight of 334.42 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(1H-indol-5-ylmethylamino)methyl]-5,6,7,8-tetrahydronaphthalene-2-carboxylic acid is sourced from PubChem (CID 138028414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).