tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate

C49H56N4O6 — CID 157238344

IUPACtert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H32N2O4.C22H24N2O2/c1-5-6-13-32-25(30)22-16-21(19-8-9-19)17-28-23(22)15-18-7-10-24-20(14-18)11-12-29(24)26(31)33-27(2,3)4;1-2-3-10-26-22(25)19-13-18(16-5-6-16)14-24-21(19)12-15-4-7-20-17(11-15)8-9-23-20/h7,10-12,14,16-17,19H,5-6,8-9,13,15H2,1-4H3;4,7-9,11,13-14,16,23H,2-3,5-6,10,12H2,1H3
InChIKeyAUXIMDSEYWZJHS-UHFFFAOYSA-N
MW797.01 g/mol
LogP11.23
Rot. Bonds14

About tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate

tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate (PubChem CID 157238344) has the molecular formula C49H56N4O6 and a molecular weight of 797.01 g/mol. Its IUPAC name is tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
PubChem CID157238344
Molecular FormulaC49H56N4O6
Molecular Weight797.01 g/mol
Exact Mass796.42
IUPAC Nametert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C27H32N2O4.C22H24N2O2/c1-5-6-13-32-25(30)22-16-21(19-8-9-19)17-28-23(22)15-18-7-10-24-20(14-18)11-12-29(24)26(31)33-27(2,3)4;1-2-3-10-26-22(25)19-13-18(16-5-6-16)14-24-21(19)12-15-4-7-20-17(11-15)8-9-23-20/h7,10-12,14,16-17,19H,5-6,8-9,13,15H2,1-4H3;4,7-9,11,13-14,16,23H,2-3,5-6,10,12H2,1H3
InChIKeyAUXIMDSEYWZJHS-UHFFFAOYSA-N
XLogP11.23
TPSA125.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.01
LogP ≤ 511.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate (CID 157238344) is tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate is CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2[nH]ccc2c1.CCCCOC(=O)c1cc(C2CC2)cnc1Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate?
The InChIKey is AUXIMDSEYWZJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4.C22H24N2O2/c1-5-6-13-32-25(30)22-16-21(19-8-9-19)17-28-23(22)15-18-7-10-24-20(14-18)11-12-29(24)26(31)33-27(2,3)4;1-2-3-10-26-22(25)19-13-18(16-5-6-16)14-24-21(19)12-15-4-7-20-17(11-15)8-9-23-20/h7,10-12,14,16-17,19H,5-6,8-9,13,15H2,1-4H3;4,7-9,11,13-14,16,23H,2-3,5-6,10,12H2,1H3.
What are the key properties of tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate?
tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate has a molecular weight of 797.01 g/mol, XLogP of 11.23, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[(3-butoxycarbonyl-5-cyclopropyl-2-pyridinyl)methyl]indole-1-carboxylate;butyl 5-cyclopropyl-2-(1H-indol-5-ylmethyl)pyridine-3-carboxylate is sourced from PubChem (CID 157238344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).