5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide

C27H28N4O3 — CID 44528359

IUPAC5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide
SMILESC#CCOc1ccccc1CN1CCC(N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1
InChIInChI=1S/C27H28N4O3/c1-3-14-33-26-7-5-4-6-21(26)17-30-12-11-23(18-30)31-13-10-20-16-22(8-9-25(20)31)28-27(32)24-15-19(2)34-29-24/h1,4-9,15-16,23H,10-14,17-18H2,2H3,(H,28,32)
InChIKeyPWBCVIIZEUCZTE-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.88
Rot. Bonds7

About 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide

5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide (PubChem CID 44528359) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide
PubChem CID44528359
Molecular FormulaC27H28N4O3
Molecular Weight456.55 g/mol
Exact Mass456.22
IUPAC Name5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide
SMILESC#CCOc1ccccc1CN1CCC(N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1
InChIInChI=1S/C27H28N4O3/c1-3-14-33-26-7-5-4-6-21(26)17-30-12-11-23(18-30)31-13-10-20-16-22(8-9-25(20)31)28-27(32)24-15-19(2)34-29-24/h1,4-9,15-16,23H,10-14,17-18H2,2H3,(H,28,32)
InChIKeyPWBCVIIZEUCZTE-UHFFFAOYSA-N
XLogP3.88
TPSA70.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide (CID 44528359) is 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide is C#CCOc1ccccc1CN1CCC(N2CCc3cc(NC(=O)c4cc(C)on4)ccc32)C1.
What is the InChIKey of 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is PWBCVIIZEUCZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-3-14-33-26-7-5-4-6-21(26)17-30-12-11-23(18-30)31-13-10-20-16-22(8-9-25(20)31)28-27(32)24-15-19(2)34-29-24/h1,4-9,15-16,23H,10-14,17-18H2,2H3,(H,28,32).
What are the key properties of 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[1-[1-[(2-prop-2-ynoxyphenyl)methyl]pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 44528359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).