tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate

C27H32N4O2 — CID 146474382

IUPACtert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate
SMILESCc1cc(-c2cc3cc(C4=CC=NC(C)(N(C)C)C4)ccc3n2C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C27H32N4O2/c1-18-14-20(10-12-28-18)24-16-22-15-19(21-11-13-29-27(5,17-21)30(6)7)8-9-23(22)31(24)25(32)33-26(2,3)4/h8-16H,17H2,1-7H3
InChIKeyNIRNGUCKPQUIIR-UHFFFAOYSA-N
MW444.58 g/mol
LogP5.93
Rot. Bonds3

About tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate

tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate (PubChem CID 146474382) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate
PubChem CID146474382
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Nametert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate
SMILESCc1cc(-c2cc3cc(C4=CC=NC(C)(N(C)C)C4)ccc3n2C(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C27H32N4O2/c1-18-14-20(10-12-28-18)24-16-22-15-19(21-11-13-29-27(5,17-21)30(6)7)8-9-23(22)31(24)25(32)33-26(2,3)4/h8-16H,17H2,1-7H3
InChIKeyNIRNGUCKPQUIIR-UHFFFAOYSA-N
XLogP5.93
TPSA59.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.58
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate?
The IUPAC name of tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate (CID 146474382) is tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate?
The canonical SMILES for tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate is Cc1cc(-c2cc3cc(C4=CC=NC(C)(N(C)C)C4)ccc3n2C(=O)OC(C)(C)C)ccn1.
What is the InChIKey of tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate?
The InChIKey is NIRNGUCKPQUIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-18-14-20(10-12-28-18)24-16-22-15-19(21-11-13-29-27(5,17-21)30(6)7)8-9-23(22)31(24)25(32)33-26(2,3)4/h8-16H,17H2,1-7H3.
What are the key properties of tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate?
tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate has a molecular weight of 444.58 g/mol, XLogP of 5.93, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-[2-(dimethylamino)-2-methyl-3H-pyridin-4-yl]-2-(2-methyl-4-pyridinyl)indole-1-carboxylate is sourced from PubChem (CID 146474382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).