tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate

C26H31N3O3 — CID 90153083

IUPACtert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCOC1
InChIInChI=1S/C26H31N3O3/c1-26(2,3)32-25(30)21-13-19(18-7-8-18)14-27-24(21)28-22-5-4-6-23-20(22)9-11-29(23)15-17-10-12-31-16-17/h4-6,9,11,13-14,17-18H,7-8,10,12,15-16H2,1-3H3,(H,27,28)
InChIKeyADRQFEGHIGFZMS-UHFFFAOYSA-N
MW433.55 g/mol
LogP5.65
Rot. Bonds6

About tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate

tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate (PubChem CID 90153083) has the molecular formula C26H31N3O3 and a molecular weight of 433.55 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate
PubChem CID90153083
Molecular FormulaC26H31N3O3
Molecular Weight433.55 g/mol
Exact Mass433.24
IUPAC Nametert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCOC1
InChIInChI=1S/C26H31N3O3/c1-26(2,3)32-25(30)21-13-19(18-7-8-18)14-27-24(21)28-22-5-4-6-23-20(22)9-11-29(23)15-17-10-12-31-16-17/h4-6,9,11,13-14,17-18H,7-8,10,12,15-16H2,1-3H3,(H,27,28)
InChIKeyADRQFEGHIGFZMS-UHFFFAOYSA-N
XLogP5.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.55
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 2-[[1-(cyclopentylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 90153032
methyl 2-[[1-(cyclohexylmethyl)indol-4-yl]amino]-5-cyclopropylpyridine-3-carboxylate
CID 163462967
tert-butyl 5-cyclopropyl-2-[(1-propan-2-ylindol-4-yl)methyl]pyridine-3-carboxylate
CID 159249396
[5-cyclopropyl-2-[(1-phenylindol-4-yl)amino]-3-pyridinyl]-[(2-methylpropan-2-yl)oxy]methanol
CID 129035821
1-(oxan-4-ylmethyl)indole-4-carboxylic acid
CID 62385888
4-ethoxy-1-(oxan-4-ylmethyl)indole
CID 83174245
methyl 5-cyclopropyl-2-[[4-[(3E)-hexa-1,3,5-trien-3-yl]quinazolin-8-yl]amino]pyridine-3-carboxylate
CID 144618920
methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
CID 43714476
[1-(oxolan-3-ylmethyl)indol-3-yl]-(2,2,3,3-tetramethylcyclopropyl)methanone
CID 11529923
2-[4-[(2-cyclopropyl-1,3-oxazol-5-yl)methylamino]indol-1-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 166283407
5-cyclopropyl-2-[(1-ethyl-3-phenylindol-5-yl)amino]pyridine-3-carboxylic acid
CID 90152926
tert-butyl 6-cyclopropyl-3-[3-(3,6-dihydro-2H-pyran-4-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxyanilino]pyrazine-2-carboxylate
CID 170182534

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate (CID 90153083) is tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate is CC(C)(C)OC(=O)c1cc(C2CC2)cnc1Nc1cccc2c1ccn2CC1CCOC1.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate?
The InChIKey is ADRQFEGHIGFZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-26(2,3)32-25(30)21-13-19(18-7-8-18)14-27-24(21)28-22-5-4-6-23-20(22)9-11-29(23)15-17-10-12-31-16-17/h4-6,9,11,13-14,17-18H,7-8,10,12,15-16H2,1-3H3,(H,27,28).
What are the key properties of tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate?
tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate has a molecular weight of 433.55 g/mol, XLogP of 5.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-[[1-(oxolan-3-ylmethyl)indol-4-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 90153083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).