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

C31H31ClF3IN2O7 — CID 161227025

IUPACmethyl 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
InChIInChI=1S/C18H16ClNO3.C11H13NO2.C2HF3O2.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);1H
InChIKeyWWKSYVHAWRUIAB-UHFFFAOYSA-N
MW762.95 g/mol
LogP6.21
Rot. Bonds4

About 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

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 161227025) has the molecular formula C31H31ClF3IN2O7 and a molecular weight of 762.95 g/mol. Its IUPAC name is 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 Namemethyl 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 CID161227025
Molecular FormulaC31H31ClF3IN2O7
Molecular Weight762.95 g/mol
Exact Mass762.08
IUPAC Namemethyl 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
InChIInChI=1S/C18H16ClNO3.C11H13NO2.C2HF3O2.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);1H
InChIKeyWWKSYVHAWRUIAB-UHFFFAOYSA-N
XLogP6.21
TPSA145.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.95
LogP ≤ 56.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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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Frequently Asked Questions

What is the IUPAC name of 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 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 161227025) is 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 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 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.
What is the InChIKey of 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 WWKSYVHAWRUIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO3.C11H13NO2.C2HF3O2.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);1H.
What are the key properties of 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?
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 762.95 g/mol, XLogP of 6.21, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 161227025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).