carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride

C75H90ClN2O18- — CID 157290611

IUPACcarbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride
SMILESC.C=C1c2cc(C(=O)OC)ccc2CC1(C)C.COC(=O)c1ccc2c(c1)C(=O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(N)C(C)(C)C2.Cl.NO.O=C(O)CCc1ccc(CCC(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2.[CH3-]
InChIInChI=1S/C14H16O2.C13H17NO2.C13H14O3.C12H14O4.C11H10O3.C10H8O3.CH4.CH3.ClH.H3NO/c1-9-12-7-10(13(15)16-4)5-6-11(12)8-14(9,2)3;2*1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14;13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;;;;1-2/h5-7H,1,8H2,2-4H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;1-4H,5-8H2,(H,13,14)(H,15,16);2-3,6H,4-5H2,1H3;1-2,5H,3-4H2,(H,12,13);1H4;1H3;1H;2H,1H2/q;;;;;;;-1;;
InChIKeyGRXIBXOQICKVQF-UHFFFAOYSA-N
MW1342.99 g/mol
LogP13.04
Rot. Bonds11

About carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride

carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride (PubChem CID 157290611) has the molecular formula C75H90ClN2O18- and a molecular weight of 1342.99 g/mol. Its IUPAC name is carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride.

Molecular Properties

Compound Namecarbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride
PubChem CID157290611
Molecular FormulaC75H90ClN2O18-
Molecular Weight1342.99 g/mol
Exact Mass1341.59
IUPAC Namecarbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride
SMILESC.C=C1c2cc(C(=O)OC)ccc2CC1(C)C.COC(=O)c1ccc2c(c1)C(=O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(N)C(C)(C)C2.Cl.NO.O=C(O)CCc1ccc(CCC(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2.[CH3-]
InChIInChI=1S/C14H16O2.C13H17NO2.C13H14O3.C12H14O4.C11H10O3.C10H8O3.CH4.CH3.ClH.H3NO/c1-9-12-7-10(13(15)16-4)5-6-11(12)8-14(9,2)3;2*1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14;13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;;;;1-2/h5-7H,1,8H2,2-4H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;1-4H,5-8H2,(H,13,14)(H,15,16);2-3,6H,4-5H2,1H3;1-2,5H,3-4H2,(H,12,13);1H4;1H3;1H;2H,1H2/q;;;;;;;-1;;
InChIKeyGRXIBXOQICKVQF-UHFFFAOYSA-N
XLogP13.04
TPSA340.58 Ų
H-Bond Donors6
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms96
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001342.99
LogP ≤ 513.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
CID 158222863
tert-butyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;tert-butyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;methyl (1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylate;(1S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid;hydrochloride
CID 158269422
CID 161936872
CID 161936872
4-(2-carboxyethyl)benzoic acid;hydroxylamine;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl (3Z)-3-hydroxyimino-2,2-dimethyl-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride
CID 172955198

Frequently Asked Questions

What is the IUPAC name of carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride?
The IUPAC name of carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride (CID 157290611) is carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride.
What is the SMILES notation for carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride?
The canonical SMILES for carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride is C.C=C1c2cc(C(=O)OC)ccc2CC1(C)C.COC(=O)c1ccc2c(c1)C(=O)C(C)(C)C2.COC(=O)c1ccc2c(c1)C(=O)CC2.COC(=O)c1ccc2c(c1)C(N)C(C)(C)C2.Cl.NO.O=C(O)CCc1ccc(CCC(=O)O)cc1.O=C(O)c1ccc2c(c1)C(=O)CC2.[CH3-].
What is the InChIKey of carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride?
The InChIKey is GRXIBXOQICKVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O2.C13H17NO2.C13H14O3.C12H14O4.C11H10O3.C10H8O3.CH4.CH3.ClH.H3NO/c1-9-12-7-10(13(15)16-4)5-6-11(12)8-14(9,2)3;2*1-13(2)7-9-5-4-8(12(15)16-3)6-10(9)11(13)14;13-11(14)7-5-9-1-2-10(4-3-9)6-8-12(15)16;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;11-9-4-3-6-1-2-7(10(12)13)5-8(6)9;;;;1-2/h5-7H,1,8H2,2-4H3;4-6,11H,7,14H2,1-3H3;4-6H,7H2,1-3H3;1-4H,5-8H2,(H,13,14)(H,15,16);2-3,6H,4-5H2,1H3;1-2,5H,3-4H2,(H,12,13);1H4;1H3;1H;2H,1H2/q;;;;;;;-1;;.
What are the key properties of carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride?
carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride has a molecular weight of 1342.99 g/mol, XLogP of 13.04, 11 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3-[4-(2-carboxyethyl)phenyl]propanoic acid;hydroxylamine;methane;methyl 3-amino-2,2-dimethyl-1,3-dihydroindene-5-carboxylate;methyl 2,2-dimethyl-3-methylidene-1H-indene-5-carboxylate;methyl 2,2-dimethyl-3-oxo-1H-indene-5-carboxylate;methyl 3-oxo-1,2-dihydroindene-5-carboxylate;3-oxo-1,2-dihydroindene-5-carboxylic acid;hydrochloride is sourced from PubChem (CID 157290611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).