(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride

C39H50Cl2N4O6 — CID 160555135

IUPAC(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride
SMILESCOC(=O)c1ccc2c(c1C)CC[C@@H]2N.Cc1c(C#N)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)O)ccc2c1CC[C@@H]2N.Cl.Cl
InChIInChI=1S/C16H20N2O2.C12H15NO2.C11H13NO2.2ClH/c1-10-11(9-17)5-6-13-12(10)7-8-14(13)18-15(19)20-16(2,3)4;1-7-8-5-6-11(13)10(8)4-3-9(7)12(14)15-2;1-6-7-4-5-10(12)9(7)3-2-8(6)11(13)14;;/h5-6,14H,7-8H2,1-4H3,(H,18,19);3-4,11H,5-6,13H2,1-2H3;2-3,10H,4-5,12H2,1H3,(H,13,14);2*1H/t14-;11-;10-;;/m000../s1
InChIKeyONGYRVUPWKNXAJ-RGQDBBPVSA-N
MW741.76 g/mol
LogP7.59
Rot. Bonds3

About (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride

(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride (PubChem CID 160555135) has the molecular formula C39H50Cl2N4O6 and a molecular weight of 741.76 g/mol. Its IUPAC name is (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride.

Molecular Properties

Compound Name(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride
PubChem CID160555135
Molecular FormulaC39H50Cl2N4O6
Molecular Weight741.76 g/mol
Exact Mass740.31
IUPAC Name(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride
SMILESCOC(=O)c1ccc2c(c1C)CC[C@@H]2N.Cc1c(C#N)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)O)ccc2c1CC[C@@H]2N.Cl.Cl
InChIInChI=1S/C16H20N2O2.C12H15NO2.C11H13NO2.2ClH/c1-10-11(9-17)5-6-13-12(10)7-8-14(13)18-15(19)20-16(2,3)4;1-7-8-5-6-11(13)10(8)4-3-9(7)12(14)15-2;1-6-7-4-5-10(12)9(7)3-2-8(6)11(13)14;;/h5-6,14H,7-8H2,1-4H3,(H,18,19);3-4,11H,5-6,13H2,1-2H3;2-3,10H,4-5,12H2,1H3,(H,13,14);2*1H/t14-;11-;10-;;/m000../s1
InChIKeyONGYRVUPWKNXAJ-RGQDBBPVSA-N
XLogP7.59
TPSA177.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.76
LogP ≤ 57.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride?
The IUPAC name of (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride (CID 160555135) is (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride.
What is the SMILES notation for (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride?
The canonical SMILES for (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride is COC(=O)c1ccc2c(c1C)CC[C@@H]2N.Cc1c(C#N)ccc2c1CC[C@@H]2NC(=O)OC(C)(C)C.Cc1c(C(=O)O)ccc2c1CC[C@@H]2N.Cl.Cl.
What is the InChIKey of (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride?
The InChIKey is ONGYRVUPWKNXAJ-RGQDBBPVSA-N. The full InChI is InChI=1S/C16H20N2O2.C12H15NO2.C11H13NO2.2ClH/c1-10-11(9-17)5-6-13-12(10)7-8-14(13)18-15(19)20-16(2,3)4;1-7-8-5-6-11(13)10(8)4-3-9(7)12(14)15-2;1-6-7-4-5-10(12)9(7)3-2-8(6)11(13)14;;/h5-6,14H,7-8H2,1-4H3,(H,18,19);3-4,11H,5-6,13H2,1-2H3;2-3,10H,4-5,12H2,1H3,(H,13,14);2*1H/t14-;11-;10-;;/m000../s1.
What are the key properties of (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride?
(1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride has a molecular weight of 741.76 g/mol, XLogP of 7.59, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylic acid;tert-butyl N-[(1S)-5-cyano-4-methyl-2,3-dihydro-1H-inden-1-yl]carbamate;methyl (1S)-1-amino-4-methyl-2,3-dihydro-1H-indene-5-carboxylate;dihydrochloride is sourced from PubChem (CID 160555135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).