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

C29H35N3O3 — CID 58433068

IUPACtert-butyl N-[1-oxo-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
SMILESCCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H35N3O3/c1-5-11-21-17-23(30-19-21)26-18-22-14-9-10-15-25(22)32(26)27(33)24(16-20-12-7-6-8-13-20)31-28(34)35-29(2,3)4/h6-10,12-15,19,24,26H,5,11,16-18H2,1-4H3,(H,31,34)
InChIKeyLIDQGADBFHCILM-UHFFFAOYSA-N
MW473.62 g/mol
LogP5.61
Rot. Bonds7

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

tert-butyl N-[1-oxo-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate (PubChem CID 58433068) has the molecular formula C29H35N3O3 and a molecular weight of 473.62 g/mol. Its IUPAC name is tert-butyl N-[1-oxo-3-phenyl-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-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
PubChem CID58433068
Molecular FormulaC29H35N3O3
Molecular Weight473.62 g/mol
Exact Mass473.27
IUPAC Nametert-butyl N-[1-oxo-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate
SMILESCCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C29H35N3O3/c1-5-11-21-17-23(30-19-21)26-18-22-14-9-10-15-25(22)32(26)27(33)24(16-20-12-7-6-8-13-20)31-28(34)35-29(2,3)4/h6-10,12-15,19,24,26H,5,11,16-18H2,1-4H3,(H,31,34)
InChIKeyLIDQGADBFHCILM-UHFFFAOYSA-N
XLogP5.61
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-oxo-3-phenyl-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-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate (CID 58433068) is tert-butyl N-[1-oxo-3-phenyl-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-3-phenyl-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-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate is CCCC1=CN=C(C2Cc3ccccc3N2C(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-oxo-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
The InChIKey is LIDQGADBFHCILM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O3/c1-5-11-21-17-23(30-19-21)26-18-22-14-9-10-15-25(22)32(26)27(33)24(16-20-12-7-6-8-13-20)31-28(34)35-29(2,3)4/h6-10,12-15,19,24,26H,5,11,16-18H2,1-4H3,(H,31,34).
What are the key properties of tert-butyl N-[1-oxo-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate?
tert-butyl N-[1-oxo-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate has a molecular weight of 473.62 g/mol, XLogP of 5.61, 7 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-3-phenyl-1-[2-(4-propyl-3H-pyrrol-2-yl)-2,3-dihydroindol-1-yl]propan-2-yl]carbamate is sourced from PubChem (CID 58433068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).