butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate

C21H23N3O2 — CID 90153053

IUPACbutyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H23N3O2/c1-2-3-10-26-21(25)18-12-16(14-4-5-14)13-23-20(18)24-17-6-7-19-15(11-17)8-9-22-19/h6-9,11-14,22H,2-5,10H2,1H3,(H,23,24)
InChIKeyJCWGKHHVSUBNRQ-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.14
Rot. Bonds7

About butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate

butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate (PubChem CID 90153053) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Namebutyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate
PubChem CID90153053
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC Namebutyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate
SMILESCCCCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]ccc2c1
InChIInChI=1S/C21H23N3O2/c1-2-3-10-26-21(25)18-12-16(14-4-5-14)13-23-20(18)24-17-6-7-19-15(11-17)8-9-22-19/h6-9,11-14,22H,2-5,10H2,1H3,(H,23,24)
InChIKeyJCWGKHHVSUBNRQ-UHFFFAOYSA-N
XLogP5.14
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
[5-cyclopropyl-2-(1H-indol-5-ylamino)-3-pyridinyl]-prop-2-enoxymethanol
CID 129036074
methyl 5-cyclopropyl-2-[(1-ethylindol-5-yl)amino]pyridine-3-carboxylate
CID 90152741
hexyl 1H-indole-5-carboxylate
CID 90708672
butyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate;2-tert-butyl-1H-indol-5-amine;methyl 2-[(2-tert-butyl-1H-indol-5-yl)methyl]-5-cyclopropylpyridine-3-carboxylate
CID 160659684
methyl 5-cyclopropyl-2-(7λ3-ioda-9-azabicyclo[4.3.0]nona-1(6),2,4,7-tetraen-4-ylamino)pyridine-3-carboxylate
CID 142726477
N-(3-butoxypropyl)-1H-indole-5-carboxamide
CID 115618115
butyl 7H-pyrrolo[2,3-d]pyrimidine-2-carboxylate
CID 141357362
butyl 2-butoxy-5-chloropyridine-3-carboxylate
CID 91664640
2-O-butyl 1-O-methyl oxalate;1H-indole
CID 19754418
2-amino-N-(1H-indol-5-yl)hexanamide
CID 61248761
5-heptoxy-1H-indole
CID 80642434

Frequently Asked Questions

What is the IUPAC name of butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate?
The IUPAC name of butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate (CID 90153053) is butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate.
What is the SMILES notation for butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate?
The canonical SMILES for butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate is CCCCOC(=O)c1cc(C2CC2)cnc1Nc1ccc2[nH]ccc2c1.
What is the InChIKey of butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate?
The InChIKey is JCWGKHHVSUBNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-2-3-10-26-21(25)18-12-16(14-4-5-14)13-23-20(18)24-17-6-7-19-15(11-17)8-9-22-19/h6-9,11-14,22H,2-5,10H2,1H3,(H,23,24).
What are the key properties of butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate?
butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate has a molecular weight of 349.43 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-cyclopropyl-2-(1H-indol-5-ylamino)pyridine-3-carboxylate is sourced from PubChem (CID 90153053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).