2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid

C23H23N3O7 — CID 71171570

IUPAC2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid
SMILESCC1(C)c2ccccc2N[C@]12C=Cc1cc([N+](=O)[O-])cc(CN(CC(=O)O)CC(=O)O)c1O2
InChIInChI=1S/C23H23N3O7/c1-22(2)17-5-3-4-6-18(17)24-23(22)8-7-14-9-16(26(31)32)10-15(21(14)33-23)11-25(12-19(27)28)13-20(29)30/h3-10,24H,11-13H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyFTNSUFVXTMPLOR-QHCPKHFHSA-N
MW453.45 g/mol
LogP3.07
Rot. Bonds7

About 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid

2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid (PubChem CID 71171570) has the molecular formula C23H23N3O7 and a molecular weight of 453.45 g/mol. Its IUPAC name is 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid
PubChem CID71171570
Molecular FormulaC23H23N3O7
Molecular Weight453.45 g/mol
Exact Mass453.15
IUPAC Name2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid
SMILESCC1(C)c2ccccc2N[C@]12C=Cc1cc([N+](=O)[O-])cc(CN(CC(=O)O)CC(=O)O)c1O2
InChIInChI=1S/C23H23N3O7/c1-22(2)17-5-3-4-6-18(17)24-23(22)8-7-14-9-16(26(31)32)10-15(21(14)33-23)11-25(12-19(27)28)13-20(29)30/h3-10,24H,11-13H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1
InChIKeyFTNSUFVXTMPLOR-QHCPKHFHSA-N
XLogP3.07
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid (CID 71171570) is 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid is CC1(C)c2ccccc2N[C@]12C=Cc1cc([N+](=O)[O-])cc(CN(CC(=O)O)CC(=O)O)c1O2.
What is the InChIKey of 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid?
The InChIKey is FTNSUFVXTMPLOR-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H23N3O7/c1-22(2)17-5-3-4-6-18(17)24-23(22)8-7-14-9-16(26(31)32)10-15(21(14)33-23)11-25(12-19(27)28)13-20(29)30/h3-10,24H,11-13H2,1-2H3,(H,27,28)(H,29,30)/t23-/m0/s1.
What are the key properties of 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid?
2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid has a molecular weight of 453.45 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[(2S)-3,3-dimethyl-6'-nitrospiro[1H-indole-2,2'-chromene]-8'-yl]methyl]amino]acetic acid is sourced from PubChem (CID 71171570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).