4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

C16H17N3O6 — CID 120542786

IUPAC4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C16H17N3O6/c20-14(17-9-16(15(21)22)4-6-25-7-5-16)11-8-10-2-1-3-12(19(23)24)13(10)18-11/h1-3,8,18H,4-7,9H2,(H,17,20)(H,21,22)
InChIKeyOHJPUQQNKOLXEN-UHFFFAOYSA-N
MW347.33 g/mol
LogP1.69
Rot. Bonds5

About 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542786) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID120542786
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCOCC1)c1cc2cccc([N+](=O)[O-])c2[nH]1
InChIInChI=1S/C16H17N3O6/c20-14(17-9-16(15(21)22)4-6-25-7-5-16)11-8-10-2-1-3-12(19(23)24)13(10)18-11/h1-3,8,18H,4-7,9H2,(H,17,20)(H,21,22)
InChIKeyOHJPUQQNKOLXEN-UHFFFAOYSA-N
XLogP1.69
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(dimethylamino)cyclopentyl]methyl]-7-nitro-1H-indole-2-carboxamide
CID 51123998
1-[(7-nitro-1H-indole-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 119176423
N-butyl-7-nitro-1H-indole-2-carboxamide
CID 2823660
4-[[(3-hydroxybenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 115438410
1-[(1H-indole-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 81362845
4-[[(4,5-dimethoxy-2-nitrobenzoyl)amino]methyl]oxane-4-carboxylic acid
CID 120542058
N-[(1R,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-7-nitro-1H-indole-2-carboxamide
CID 100904472
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-7-nitro-1H-indole-2-carboxamide
CID 170459487
1,4-dioxa-8-azaspiro[4.5]decan-8-yl-(7-nitro-1H-indol-2-yl)methanone
CID 51085910
1-[[(2-methyl-3-nitrobenzoyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81369460
4-[(1H-indole-5-carbonylamino)methyl]oxane-4-carboxylic acid
CID 120542937
4-[(2-methyl-3-nitrophenyl)methyl]oxane-4-carboxylic acid
CID 62905588

Frequently Asked Questions

What is the IUPAC name of 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 120542786) is 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is O=C(NCC1(C(=O)O)CCOCC1)c1cc2cccc([N+](=O)[O-])c2[nH]1.
What is the InChIKey of 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is OHJPUQQNKOLXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c20-14(17-9-16(15(21)22)4-6-25-7-5-16)11-8-10-2-1-3-12(19(23)24)13(10)18-11/h1-3,8,18H,4-7,9H2,(H,17,20)(H,21,22).
What are the key properties of 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(7-nitro-1H-indole-2-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).