4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid

C16H18N2O4 — CID 120542937

IUPAC4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C16H18N2O4/c19-14(12-1-2-13-11(9-12)3-6-17-13)18-10-16(15(20)21)4-7-22-8-5-16/h1-3,6,9,17H,4-5,7-8,10H2,(H,18,19)(H,20,21)
InChIKeyNLOSKIGINHSALH-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.78
Rot. Bonds4

About 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid

4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid (PubChem CID 120542937) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
PubChem CID120542937
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1ccc2[nH]ccc2c1
InChIInChI=1S/C16H18N2O4/c19-14(12-1-2-13-11(9-12)3-6-17-13)18-10-16(15(20)21)4-7-22-8-5-16/h1-3,6,9,17H,4-5,7-8,10H2,(H,18,19)(H,20,21)
InChIKeyNLOSKIGINHSALH-UHFFFAOYSA-N
XLogP1.78
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1H-indole-6-carbonylamino)methyl]cyclopropane-1-carboxylic acid
CID 115449311
1-[(1H-indole-6-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362162
N-(4-methyloxan-4-yl)-1H-indole-5-carboxamide
CID 115759610
4-[[(3,4-dihydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 107728193
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
N-[(1-aminocyclobutyl)methyl]-1H-indole-5-carboxamide
CID 103352557
4-[[(4-amino-3-chlorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115439858
4-[[(4-chloro-3-fluorobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 106703986
4-[[(4-fluoro-3-methylbenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438418
N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]-1H-indole-5-carboxamide
CID 107302119
N-[(1-cyclopropylcyclopropyl)methyl]-1H-indole-5-carboxamide
CID 103839267
N-[(1-methylsulfanylcyclobutyl)methyl]-1H-indole-5-carboxamide
CID 107271586

Frequently Asked Questions

What is the IUPAC name of 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid (CID 120542937) is 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1ccc2[nH]ccc2c1.
What is the InChIKey of 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid?
The InChIKey is NLOSKIGINHSALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c19-14(12-1-2-13-11(9-12)3-6-17-13)18-10-16(15(20)21)4-7-22-8-5-16/h1-3,6,9,17H,4-5,7-8,10H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid?
4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid has a molecular weight of 302.33 g/mol, XLogP of 1.78, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).