3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid

C28H46N2O2 — CID 175447754

IUPAC3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNCc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-23-25-24-20-17-18-21-26(24)30-27(25)28(31)32/h17-18,20-21,29-30H,2-16,19,22-23H2,1H3,(H,31,32)
InChIKeyLGCMGQJUIPOVJG-UHFFFAOYSA-N
MW442.69 g/mol
LogP8.22
Rot. Bonds20

About 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid

3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid (PubChem CID 175447754) has the molecular formula C28H46N2O2 and a molecular weight of 442.69 g/mol. Its IUPAC name is 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
PubChem CID175447754
Molecular FormulaC28H46N2O2
Molecular Weight442.69 g/mol
Exact Mass442.36
IUPAC Name3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCNCc1c(C(=O)O)[nH]c2ccccc12
InChIInChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-23-25-24-20-17-18-21-26(24)30-27(25)28(31)32/h17-18,20-21,29-30H,2-16,19,22-23H2,1H3,(H,31,32)
InChIKeyLGCMGQJUIPOVJG-UHFFFAOYSA-N
XLogP8.22
TPSA65.12 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.69
LogP ≤ 58.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[(sulfanylamino)methyl]-1H-indole-2-carboxylic acid
CID 130240605
3-[[(4-chlorophenyl)methylamino]methyl]-1H-indole-2-carboxylic acid
CID 53207385
3-pentoxy-1H-indole-2-carboxylic acid
CID 174363847
3-[2-[(4-pentylphenyl)sulfonylamino]ethyl]-1H-indole-2-carboxylic acid
CID 11625805
3-[[(4-methylbenzoyl)amino]methyl]-1H-indole-2-carboxylic acid
CID 141176793
3-(methoxymethyl)-1H-indole-2-carboxylic acid
CID 54375862
2-[(heptylamino)methyl]-3-methyl-1H-quinolin-4-one
CID 59526954
3-(2-aminoethyl)-1H-indole-2-carboxylic acid;ethane
CID 90797708
3-ethyl-4-sulfanylidene-1H-quinoline-2-carboxylic acid
CID 145301705
3-[2-(butan-2-ylamino)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3573688
N-(anthracen-9-ylmethyl)dodecan-1-amine
CID 101083896
1-[(octylamino)methyl]naphthalen-2-ol
CID 44531481

Frequently Asked Questions

What is the IUPAC name of 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid?
The IUPAC name of 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid (CID 175447754) is 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid?
The canonical SMILES for 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid is CCCCCCCCCCCCCCCCCCNCc1c(C(=O)O)[nH]c2ccccc12.
What is the InChIKey of 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid?
The InChIKey is LGCMGQJUIPOVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22-29-23-25-24-20-17-18-21-26(24)30-27(25)28(31)32/h17-18,20-21,29-30H,2-16,19,22-23H2,1H3,(H,31,32).
What are the key properties of 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid?
3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid has a molecular weight of 442.69 g/mol, XLogP of 8.22, 20 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(octadecylamino)methyl]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175447754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).