[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone

C28H30N2O3 — CID 162651842

IUPAC[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCC[C@H]1CO
InChIInChI=1S/C28H30N2O3/c1-33-27-17-21(12-13-22(27)18-29-15-6-9-23(29)19-31)28(32)30-16-14-25-24(10-5-11-26(25)30)20-7-3-2-4-8-20/h2-5,7-8,10-13,17,23,31H,6,9,14-16,18-19H2,1H3/t23-/m0/s1
InChIKeyVFHNNTWNEQTPGV-QHCPKHFHSA-N
MW442.56 g/mol
LogP4.52
Rot. Bonds6

About [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone

[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone (PubChem CID 162651842) has the molecular formula C28H30N2O3 and a molecular weight of 442.56 g/mol. Its IUPAC name is [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone.

Molecular Properties

Compound Name[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
PubChem CID162651842
Molecular FormulaC28H30N2O3
Molecular Weight442.56 g/mol
Exact Mass442.23
IUPAC Name[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone
SMILESCOc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCC[C@H]1CO
InChIInChI=1S/C28H30N2O3/c1-33-27-17-21(12-13-22(27)18-29-15-6-9-23(29)19-31)28(32)30-16-14-25-24(10-5-11-26(25)30)20-7-3-2-4-8-20/h2-5,7-8,10-13,17,23,31H,6,9,14-16,18-19H2,1H3/t23-/m0/s1
InChIKeyVFHNNTWNEQTPGV-QHCPKHFHSA-N
XLogP4.52
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The IUPAC name of [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone (CID 162651842) is [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone.
What is the SMILES notation for [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The canonical SMILES for [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone is COc1cc(C(=O)N2CCc3c(-c4ccccc4)cccc32)ccc1CN1CCC[C@H]1CO.
What is the InChIKey of [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
The InChIKey is VFHNNTWNEQTPGV-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H30N2O3/c1-33-27-17-21(12-13-22(27)18-29-15-6-9-23(29)19-31)28(32)30-16-14-25-24(10-5-11-26(25)30)20-7-3-2-4-8-20/h2-5,7-8,10-13,17,23,31H,6,9,14-16,18-19H2,1H3/t23-/m0/s1.
What are the key properties of [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone?
[4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone has a molecular weight of 442.56 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-3-methoxyphenyl]-(4-phenyl-2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 162651842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).