2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid

C17H19N3O6 — CID 120548633

IUPAC2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C17H19N3O6/c21-15(19-16(17(22)23)10-2-1-5-26-9-10)6-11-8-18-14-4-3-12(20(24)25)7-13(11)14/h3-4,7-8,10,16,18H,1-2,5-6,9H2,(H,19,21)(H,22,23)
InChIKeyUTTWHJWMWWJEBH-UHFFFAOYSA-N
MW361.35 g/mol
LogP1.61
Rot. Bonds6

About 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid

2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548633) has the molecular formula C17H19N3O6 and a molecular weight of 361.35 g/mol. Its IUPAC name is 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548633
Molecular FormulaC17H19N3O6
Molecular Weight361.35 g/mol
Exact Mass361.13
IUPAC Name2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NC(C(=O)O)C1CCCOC1
InChIInChI=1S/C17H19N3O6/c21-15(19-16(17(22)23)10-2-1-5-26-9-10)6-11-8-18-14-4-3-12(20(24)25)7-13(11)14/h3-4,7-8,10,16,18H,1-2,5-6,9H2,(H,19,21)(H,22,23)
InChIKeyUTTWHJWMWWJEBH-UHFFFAOYSA-N
XLogP1.61
TPSA134.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 51.61
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

2-[(6-nitro-2-oxo-1H-quinoline-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547522
2-cyclopropyl-2-[[2-(4-nitrophenyl)acetyl]amino]acetic acid
CID 62696087
2-(oxan-3-yl)-2-[[2-[2-(trifluoromethyl)phenyl]acetyl]amino]acetic acid
CID 120549078
2-[[2-(2,5-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120690226
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547485
2-(oxan-3-yl)-2-[[2-(3,4,5-trimethoxyphenyl)acetyl]amino]acetic acid
CID 120547869
2-(oxan-3-yl)-2-[(2-quinolin-8-ylacetyl)amino]acetic acid
CID 120549107
2-[[2-(7-methoxynaphthalen-1-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548031
N-(1-hydroxy-2-methylpropan-2-yl)-2-(5-nitro-1H-indol-3-yl)acetamide
CID 110000935
2-[[2-(2,6-dimethoxyphenyl)acetyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547999
(3aS,7aS)-2-[2-(5-nitro-1H-indol-3-yl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628459
N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-5-nitro-1H-indole-3-carboxamide
CID 47090989

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548633) is 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid is O=C(Cc1c[nH]c2ccc([N+](=O)[O-])cc12)NC(C(=O)O)C1CCCOC1.
What is the InChIKey of 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is UTTWHJWMWWJEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O6/c21-15(19-16(17(22)23)10-2-1-5-26-9-10)6-11-8-18-14-4-3-12(20(24)25)7-13(11)14/h3-4,7-8,10,16,18H,1-2,5-6,9H2,(H,19,21)(H,22,23).
What are the key properties of 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 361.35 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(5-nitro-1H-indol-3-yl)acetyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).