tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate

C23H31N3O3 — CID 58433077

IUPACtert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
SMILESCCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31N3O3/c1-6-9-16-12-18(24-14-16)20-13-17-10-7-8-11-19(17)26(20)21(27)15(2)25-22(28)29-23(3,4)5/h7-8,10-11,14-15,20H,6,9,12-13H2,1-5H3,(H,25,28)
InChIKeyKYKXDSWEDLHEAT-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.39
Rot. Bonds5

About tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate

tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate (PubChem CID 58433077) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
PubChem CID58433077
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nametert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
SMILESCCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(C)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H31N3O3/c1-6-9-16-12-18(24-14-16)20-13-17-10-7-8-11-19(17)26(20)21(27)15(2)25-22(28)29-23(3,4)5/h7-8,10-11,14-15,20H,6,9,12-13H2,1-5H3,(H,25,28)
InChIKeyKYKXDSWEDLHEAT-UHFFFAOYSA-N
XLogP4.39
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-(2,3-dihydro-1H-indol-3-yl)ethyl)carbamate
CID 394091
tert-butyl (R)-1-((R)-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-3-ylamino)-1-oxopropan-2-ylcarbamate
CID 44442615
N-[2-(dimethylamino)ethyl]-9,9a-dihydro-4aH-pyrido[3,4-b]indole-1-carboxamide
CID 44383422
Tert-butyl 2-(phenylcarbamoyl)-2,3-dihydroindole-1-carboxylate
CID 46214117
Tert-butyl 2-[(2-methylphenyl)carbamoyl]-2,3-dihydroindole-1-carboxylate
CID 46214291
Indoline, 1-(diisopropylamino)acetyl-, hydrochloride
CID 43101
tert-butyl N-[4-[(3S)-2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl]butyl]carbamate
CID 137633049
Tert-butyl 2-(2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 2997548
tert-butyl (2S)-2-(2,3-dihydroindole-1-carbonyl)pyrrolidine-1-carboxylate
CID 2562241
tert-butyl N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)carbamate
CID 5279411
tert-butyl N-(2,2-dimethyl-2,3-dihydro-1H-indol-3-yl)carbamate
CID 126836442
tert-butyl (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(trifluoromethyl)-2,3-dihydroindole-1-carboxylate
CID 168345815

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate (CID 58433077) is tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate is CCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(C)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The InChIKey is KYKXDSWEDLHEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-6-9-16-12-18(24-14-16)20-13-17-10-7-8-11-19(17)26(20)21(27)15(2)25-22(28)29-23(3,4)5/h7-8,10-11,14-15,20H,6,9,12-13H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate has a molecular weight of 397.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-oxo-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 58433077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).