tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate

C37H42N6O4S — CID 145254842

IUPACtert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate
SMILESC/C=C(\c1cc(-c2cncc(N(C)C)c2)ncc1N(N)C(=O)OC(C)(C)C)c1cc2c(-c3cccs3)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C37H42N6O4S/c1-10-25(31-19-28-26(33-15-12-16-48-33)13-11-14-30(28)42(31)34(44)46-36(2,3)4)27-18-29(23-17-24(41(8)9)21-39-20-23)40-22-32(27)43(38)35(45)47-37(5,6)7/h10-22H,38H2,1-9H3/b25-10+
InChIKeyKGMGMYYEMULPJA-KIBLKLHPSA-N
MW666.85 g/mol
LogP8.74
Rot. Bonds6

About tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate

tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate (PubChem CID 145254842) has the molecular formula C37H42N6O4S and a molecular weight of 666.85 g/mol. Its IUPAC name is tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate
PubChem CID145254842
Molecular FormulaC37H42N6O4S
Molecular Weight666.85 g/mol
Exact Mass666.30
IUPAC Nametert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate
SMILESC/C=C(\c1cc(-c2cncc(N(C)C)c2)ncc1N(N)C(=O)OC(C)(C)C)c1cc2c(-c3cccs3)cccc2n1C(=O)OC(C)(C)C
InChIInChI=1S/C37H42N6O4S/c1-10-25(31-19-28-26(33-15-12-16-48-33)13-11-14-30(28)42(31)34(44)46-36(2,3)4)27-18-29(23-17-24(41(8)9)21-39-20-23)40-22-32(27)43(38)35(45)47-37(5,6)7/h10-22H,38H2,1-9H3/b25-10+
InChIKeyKGMGMYYEMULPJA-KIBLKLHPSA-N
XLogP8.74
TPSA115.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.85
LogP ≤ 58.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate?
The IUPAC name of tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate (CID 145254842) is tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate is C/C=C(\c1cc(-c2cncc(N(C)C)c2)ncc1N(N)C(=O)OC(C)(C)C)c1cc2c(-c3cccs3)cccc2n1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate?
The InChIKey is KGMGMYYEMULPJA-KIBLKLHPSA-N. The full InChI is InChI=1S/C37H42N6O4S/c1-10-25(31-19-28-26(33-15-12-16-48-33)13-11-14-30(28)42(31)34(44)46-36(2,3)4)27-18-29(23-17-24(41(8)9)21-39-20-23)40-22-32(27)43(38)35(45)47-37(5,6)7/h10-22H,38H2,1-9H3/b25-10+.
What are the key properties of tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate?
tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate has a molecular weight of 666.85 g/mol, XLogP of 8.74, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(E)-1-[5-[amino-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[5-(dimethylamino)-3-pyridinyl]-4-pyridinyl]prop-1-enyl]-4-thiophen-2-ylindole-1-carboxylate is sourced from PubChem (CID 145254842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).