2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid

C15H16N2O6 — CID 68902071

IUPAC2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid
SMILESCC(C)c1c(CC(=O)O)c2c([N+](=O)[O-])cccc2n1CC(=O)O
InChIInChI=1S/C15H16N2O6/c1-8(2)15-9(6-12(18)19)14-10(16(15)7-13(20)21)4-3-5-11(14)17(22)23/h3-5,8H,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFRYYCVPMOUPIHF-UHFFFAOYSA-N
MW320.30 g/mol
LogP2.38
Rot. Bonds6

About 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid

2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid (PubChem CID 68902071) has the molecular formula C15H16N2O6 and a molecular weight of 320.30 g/mol. Its IUPAC name is 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid
PubChem CID68902071
Molecular FormulaC15H16N2O6
Molecular Weight320.30 g/mol
Exact Mass320.10
IUPAC Name2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid
SMILESCC(C)c1c(CC(=O)O)c2c([N+](=O)[O-])cccc2n1CC(=O)O
InChIInChI=1S/C15H16N2O6/c1-8(2)15-9(6-12(18)19)14-10(16(15)7-13(20)21)4-3-5-11(14)17(22)23/h3-5,8H,6-7H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyFRYYCVPMOUPIHF-UHFFFAOYSA-N
XLogP2.38
TPSA122.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.30
LogP ≤ 52.38
H-Bond Donors ≤ 52
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'}

Analyze 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-nitrobenzotriazol-1-yl)acetic acid
CID 7028543
2-(2-amino-6-nitrophenyl)acetic acid
CID 118992480
3-methyl-1-(4-nitroindol-1-yl)butan-2-one
CID 79396035
2-[1-(2-ethoxy-2-oxoethyl)-3-nitroindol-4-yl]acetic acid
CID 57426202
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
2-[3-[(2-nitrophenyl)methyl]phenyl]acetic acid
CID 71231546
2-(2-nitro-N-propan-2-ylanilino)acetic acid
CID 60829532
1-(2-chloro-6-nitrophenyl)-2-methylpropan-1-one
CID 146654141
2-(2,3,4-trimethylindol-1-yl)acetic acid
CID 21386792
2-(3-methyl-1-nitroimidazo[1,5-a]pyridin-5-yl)acetic acid
CID 83896390
4-(2-nitro-N-propan-2-ylanilino)butanoic acid
CID 55029426
4-methyl-2-[(2-methyl-3-nitrophenyl)methyl]pentanoic acid
CID 61128565

Frequently Asked Questions

What is the IUPAC name of 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid?
The IUPAC name of 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid (CID 68902071) is 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid?
The canonical SMILES for 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid is CC(C)c1c(CC(=O)O)c2c([N+](=O)[O-])cccc2n1CC(=O)O.
What is the InChIKey of 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid?
The InChIKey is FRYYCVPMOUPIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O6/c1-8(2)15-9(6-12(18)19)14-10(16(15)7-13(20)21)4-3-5-11(14)17(22)23/h3-5,8H,6-7H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid?
2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid has a molecular weight of 320.30 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(carboxymethyl)-4-nitro-2-propan-2-ylindol-3-yl]acetic acid is sourced from PubChem (CID 68902071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).