tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid

C55H52N6O7 — CID 159404807

IUPACtert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cc1c(-c2ccnc(C#N)c2)ccc2c1CCC2.N#Cc1cc(-c2ccc3c(c2CC(=O)O)CCC3)ccn1.NC(=O)c1cc(-c2ccc3c(c2CC(=O)O)CCC3)ccn1
InChIInChI=1S/C21H22N2O2.C17H16N2O3.C17H14N2O2/c1-21(2,3)25-20(24)12-19-17-6-4-5-14(17)7-8-18(19)15-9-10-23-16(11-15)13-22;18-17(22)15-8-11(6-7-19-15)13-5-4-10-2-1-3-12(10)14(13)9-16(20)21;18-10-13-8-12(6-7-19-13)15-5-4-11-2-1-3-14(11)16(15)9-17(20)21/h7-11H,4-6,12H2,1-3H3;4-8H,1-3,9H2,(H2,18,22)(H,20,21);4-8H,1-3,9H2,(H,20,21)
InChIKeyLNUVCGPNTLOXLT-UHFFFAOYSA-N
MW909.06 g/mol
LogP8.69
Rot. Bonds10

About tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid

tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid (PubChem CID 159404807) has the molecular formula C55H52N6O7 and a molecular weight of 909.06 g/mol. Its IUPAC name is tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid.

Molecular Properties

Compound Nametert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid
PubChem CID159404807
Molecular FormulaC55H52N6O7
Molecular Weight909.06 g/mol
Exact Mass908.39
IUPAC Nametert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid
SMILESCC(C)(C)OC(=O)Cc1c(-c2ccnc(C#N)c2)ccc2c1CCC2.N#Cc1cc(-c2ccc3c(c2CC(=O)O)CCC3)ccn1.NC(=O)c1cc(-c2ccc3c(c2CC(=O)O)CCC3)ccn1
InChIInChI=1S/C21H22N2O2.C17H16N2O3.C17H14N2O2/c1-21(2,3)25-20(24)12-19-17-6-4-5-14(17)7-8-18(19)15-9-10-23-16(11-15)13-22;18-17(22)15-8-11(6-7-19-15)13-5-4-10-2-1-3-12(10)14(13)9-16(20)21;18-10-13-8-12(6-7-19-13)15-5-4-11-2-1-3-14(11)16(15)9-17(20)21/h7-11H,4-6,12H2,1-3H3;4-8H,1-3,9H2,(H2,18,22)(H,20,21);4-8H,1-3,9H2,(H,20,21)
InChIKeyLNUVCGPNTLOXLT-UHFFFAOYSA-N
XLogP8.69
TPSA230.24 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.06
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid?
The IUPAC name of tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid (CID 159404807) is tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid.
What is the SMILES notation for tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid?
The canonical SMILES for tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid is CC(C)(C)OC(=O)Cc1c(-c2ccnc(C#N)c2)ccc2c1CCC2.N#Cc1cc(-c2ccc3c(c2CC(=O)O)CCC3)ccn1.NC(=O)c1cc(-c2ccc3c(c2CC(=O)O)CCC3)ccn1.
What is the InChIKey of tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid?
The InChIKey is LNUVCGPNTLOXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O2.C17H16N2O3.C17H14N2O2/c1-21(2,3)25-20(24)12-19-17-6-4-5-14(17)7-8-18(19)15-9-10-23-16(11-15)13-22;18-17(22)15-8-11(6-7-19-15)13-5-4-10-2-1-3-12(10)14(13)9-16(20)21;18-10-13-8-12(6-7-19-13)15-5-4-11-2-1-3-14(11)16(15)9-17(20)21/h7-11H,4-6,12H2,1-3H3;4-8H,1-3,9H2,(H2,18,22)(H,20,21);4-8H,1-3,9H2,(H,20,21).
What are the key properties of tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid?
tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid has a molecular weight of 909.06 g/mol, XLogP of 8.69, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetate;2-[5-(2-carbamoyl-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid;2-[5-(2-cyano-4-pyridinyl)-2,3-dihydro-1H-inden-4-yl]acetic acid is sourced from PubChem (CID 159404807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).