carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide

C32H34ClF3IN2O7- — CID 157487766

IUPACcarbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide
SMILESCOC(=O)c1ccc2c(c1)C(N)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.I.O=C(O)C(F)(F)F.[CH3-]
InChIInChI=1S/C18H16ClNO3.C11H13NO2.C2HF3O2.CH3.HI/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;3-2(4,5)1(6)7;;/h2-7,10,16H,8-9H2,1H3,(H,20,21);2-3,6,10H,4-5,12H2,1H3;(H,6,7);1H3;1H/q;;;-1;
InChIKeyMBGKLMPLHIAFKE-UHFFFAOYSA-N
MW777.98 g/mol
LogP6.66
Rot. Bonds4

About carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide

carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide (PubChem CID 157487766) has the molecular formula C32H34ClF3IN2O7- and a molecular weight of 777.98 g/mol. Its IUPAC name is carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide.

Molecular Properties

Compound Namecarbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide
PubChem CID157487766
Molecular FormulaC32H34ClF3IN2O7-
Molecular Weight777.98 g/mol
Exact Mass777.11
IUPAC Namecarbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide
SMILESCOC(=O)c1ccc2c(c1)C(N)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.I.O=C(O)C(F)(F)F.[CH3-]
InChIInChI=1S/C18H16ClNO3.C11H13NO2.C2HF3O2.CH3.HI/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;3-2(4,5)1(6)7;;/h2-7,10,16H,8-9H2,1H3,(H,20,21);2-3,6,10H,4-5,12H2,1H3;(H,6,7);1H3;1H/q;;;-1;
InChIKeyMBGKLMPLHIAFKE-UHFFFAOYSA-N
XLogP6.66
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.98
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide with MolForge

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Related Compounds

methyl 2-chloro-6-[1-[[1-[(2,2,2-trifluoroacetyl)amino]cyclopropanecarbonyl]amino]-2,3-dihydro-1H-inden-5-yl]benzoate
CID 60142026
methyl (3R)-3-[(2-chloro-5-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505189
(R)-methyl 3-(2-chloro-N-(2,2,2-trifluoroethyl)benzamido)-2,3-dihydro-1H-indene-5-carboxylate
CID 59505228
(R)-3-(2-chloro-N-(2,2,2-trifluoroethyl)benzamido)-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505255
(3R)-3-[(2-chloro-3-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505263
methyl (3R)-3-[[2-chloro-6-(trifluoromethyl)benzoyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505321
(3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505342
methyl 3-[(5-chloro-2-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505361
methyl (3R)-3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 59505585
methyl (8R)-8-[(2-chlorobenzoyl)amino]-3-fluoro-5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 59505622
(R)-Methyl 3-(2-chlorobenzamido)-6-fluoro-2,3-dihydro-1H-indene-5-carboxylate
CID 59505623
3-[(2-chloro-6-fluorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 59505624

Frequently Asked Questions

What is the IUPAC name of carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide?
The IUPAC name of carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide (CID 157487766) is carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide.
What is the SMILES notation for carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide?
The canonical SMILES for carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide is COC(=O)c1ccc2c(c1)C(N)CC2.COC(=O)c1ccc2c(c1)C(NC(=O)c1ccccc1Cl)CC2.I.O=C(O)C(F)(F)F.[CH3-].
What is the InChIKey of carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide?
The InChIKey is MBGKLMPLHIAFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3.C11H13NO2.C2HF3O2.CH3.HI/c1-23-18(22)12-7-6-11-8-9-16(14(11)10-12)20-17(21)13-4-2-3-5-15(13)19;1-14-11(13)8-3-2-7-4-5-10(12)9(7)6-8;3-2(4,5)1(6)7;;/h2-7,10,16H,8-9H2,1H3,(H,20,21);2-3,6,10H,4-5,12H2,1H3;(H,6,7);1H3;1H/q;;;-1;.
What are the key properties of carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide?
carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide has a molecular weight of 777.98 g/mol, XLogP of 6.66, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;methyl 3-amino-2,3-dihydro-1H-indene-5-carboxylate;methyl 3-[(2-chlorobenzoyl)amino]-2,3-dihydro-1H-indene-5-carboxylate;2,2,2-trifluoroacetic acid;hydroiodide is sourced from PubChem (CID 157487766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).