4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid

C17H20N2O4 — CID 120543132

IUPAC4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1[nH]c2ccccc2c1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H20N2O4/c1-11-14(12-4-2-3-5-13(12)19-11)15(20)18-10-17(16(21)22)6-8-23-9-7-17/h2-5,19H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyKBHWLGFYBWJZJU-UHFFFAOYSA-N
MW316.36 g/mol
LogP2.09
Rot. Bonds4

About 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120543132) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120543132
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCc1[nH]c2ccccc2c1C(=O)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H20N2O4/c1-11-14(12-4-2-3-5-13(12)19-11)15(20)18-10-17(16(21)22)6-8-23-9-7-17/h2-5,19H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKeyKBHWLGFYBWJZJU-UHFFFAOYSA-N
XLogP2.09
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid with MolForge

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Related Compounds

3-[(2-methyl-1H-indole-3-carbonyl)amino]oxolane-3-carboxylic acid
CID 64888814
1-[[[2-(2-methyl-1H-indol-3-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544579
3-[(2-methyl-1H-indol-3-yl)methyl]oxetane-3-carboxylic acid
CID 116930115
4-[[(2-methyl-5-phenyl-1,3-oxazole-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120543413
N-(cyclopropylmethyl)-2-methyl-1H-indole-3-carboxamide
CID 34829550
4-[[(3-hydroxy-2-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 82809123
4-[(isoquinoline-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120543387
N-(2-hydroxy-2-phenylpropyl)-2-methyl-1H-indole-3-carboxamide
CID 111825055
N,2-dimethyl-1H-indole-3-carboxamide
CID 20800690
1-[[(2,6-dimethylbenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113352844
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
4-[[(2-propan-2-ylquinoline-4-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 120542666

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120543132) is 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid is Cc1[nH]c2ccccc2c1C(=O)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is KBHWLGFYBWJZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-14(12-4-2-3-5-13(12)19-11)15(20)18-10-17(16(21)22)6-8-23-9-7-17/h2-5,19H,6-10H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 316.36 g/mol, XLogP of 2.09, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-methyl-1H-indole-3-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).