1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one

C24H34N2O3 — CID 18642635

IUPAC1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H]2CCCCC2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C24H34N2O3/c27-17-20-12-7-15-25(20)24(29)22-16-19-11-4-5-13-21(19)26(22)23(28)14-6-10-18-8-2-1-3-9-18/h1-3,8-9,19-22,27H,4-7,10-17H2/t19-,20+,21?,22+/m1/s1
InChIKeyBIMPLWNABALPST-PUZDIZQLSA-N
MW398.55 g/mol
LogP3.15
Rot. Bonds6

About 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one

1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one (PubChem CID 18642635) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one
PubChem CID18642635
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one
SMILESO=C([C@@H]1C[C@H]2CCCCC2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1CO
InChIInChI=1S/C24H34N2O3/c27-17-20-12-7-15-25(20)24(29)22-16-19-11-4-5-13-21(19)26(22)23(28)14-6-10-18-8-2-1-3-9-18/h1-3,8-9,19-22,27H,4-7,10-17H2/t19-,20+,21?,22+/m1/s1
InChIKeyBIMPLWNABALPST-PUZDIZQLSA-N
XLogP3.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one?
The IUPAC name of 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one (CID 18642635) is 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one.
What is the SMILES notation for 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one?
The canonical SMILES for 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one is O=C([C@@H]1C[C@H]2CCCCC2N1C(=O)CCCc1ccccc1)N1CCC[C@H]1CO.
What is the InChIKey of 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one?
The InChIKey is BIMPLWNABALPST-PUZDIZQLSA-N. The full InChI is InChI=1S/C24H34N2O3/c27-17-20-12-7-15-25(20)24(29)22-16-19-11-4-5-13-21(19)26(22)23(28)14-6-10-18-8-2-1-3-9-18/h1-3,8-9,19-22,27H,4-7,10-17H2/t19-,20+,21?,22+/m1/s1.
What are the key properties of 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one?
1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one has a molecular weight of 398.55 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3aR)-2-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-4-phenylbutan-1-one is sourced from PubChem (CID 18642635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).