tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate

C26H36N2O3 — CID 58433094

IUPACtert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate
SMILESCCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(CC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C26H36N2O3/c1-7-10-18-13-21(27-16-18)23-14-19-11-8-9-12-22(19)28(23)25(30)20(17(2)3)15-24(29)31-26(4,5)6/h8-9,11-12,16-17,20,23H,7,10,13-15H2,1-6H3
InChIKeyVHWNZLQQFIUCRY-UHFFFAOYSA-N
MW424.59 g/mol
LogP5.48
Rot. Bonds7

About tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate

tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate (PubChem CID 58433094) has the molecular formula C26H36N2O3 and a molecular weight of 424.59 g/mol. Its IUPAC name is tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate.

Molecular Properties

Compound Nametert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate
PubChem CID58433094
Molecular FormulaC26H36N2O3
Molecular Weight424.59 g/mol
Exact Mass424.27
IUPAC Nametert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate
SMILESCCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(CC(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C26H36N2O3/c1-7-10-18-13-21(27-16-18)23-14-19-11-8-9-12-22(19)28(23)25(30)20(17(2)3)15-24(29)31-26(4,5)6/h8-9,11-12,16-17,20,23H,7,10,13-15H2,1-6H3
InChIKeyVHWNZLQQFIUCRY-UHFFFAOYSA-N
XLogP5.48
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-(2,3-dihydroindol-1-yl)-4-oxobutanoate
CID 106706955
tert-butyl (NZ)-N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
CID 135071353
tert-butyl (NE)-N-(2-oxo-1-propylindol-3-ylidene)carbamate
CID 146166814
tert-butyl (NE)-N-(2-oxo-1-prop-2-enylindol-3-ylidene)carbamate
CID 164673097
tert-butyl (3R)-3-[[(10S)-9-oxo-8-aza-1-azoniatricyclo[10.6.1.013,18]nonadeca-1(19),13,15,17-tetraen-10-yl]carbamoyl]hexanoate
CID 57312227
methyl (3S)-4-methyl-3-[(2S)-2-propan-2-yl-2,3-dihydroindole-1-carbonyl]pentanoate
CID 58226537
tert-butyl 2-[1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]cyclopropyl]acetate
CID 58433061
1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 58433067
tert-butyl 3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]hexanoate
CID 58433073
tert-butyl 4-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]-4-oxobutanoate
CID 58433078
1-[2-(4-ethyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 58433092
1-[2-(4-butyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]ethanone
CID 58433101

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate?
The IUPAC name of tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate (CID 58433094) is tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate.
What is the SMILES notation for tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate?
The canonical SMILES for tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate is CCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(CC(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate?
The InChIKey is VHWNZLQQFIUCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O3/c1-7-10-18-13-21(27-16-18)23-14-19-11-8-9-12-22(19)28(23)25(30)20(17(2)3)15-24(29)31-26(4,5)6/h8-9,11-12,16-17,20,23H,7,10,13-15H2,1-6H3.
What are the key properties of tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate?
tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate has a molecular weight of 424.59 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-3-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindole-1-carbonyl]pentanoate is sourced from PubChem (CID 58433094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).