1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one

C16H20N2O3 — CID 166282648

IUPAC1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one
SMILESCc1ccc2c(ccn2CCC(=O)N2C[C@@H](O)[C@H](O)C2)c1
InChIInChI=1S/C16H20N2O3/c1-11-2-3-13-12(8-11)4-6-17(13)7-5-16(21)18-9-14(19)15(20)10-18/h2-4,6,8,14-15,19-20H,5,7,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyKDLOJBRKCLNVDX-HUUCEWRRSA-N
MW288.35 g/mol
LogP0.90
Rot. Bonds3

About 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one

1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one (PubChem CID 166282648) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one
PubChem CID166282648
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one
SMILESCc1ccc2c(ccn2CCC(=O)N2C[C@@H](O)[C@H](O)C2)c1
InChIInChI=1S/C16H20N2O3/c1-11-2-3-13-12(8-11)4-6-17(13)7-5-16(21)18-9-14(19)15(20)10-18/h2-4,6,8,14-15,19-20H,5,7,9-10H2,1H3/t14-,15-/m1/s1
InChIKeyKDLOJBRKCLNVDX-HUUCEWRRSA-N
XLogP0.90
TPSA65.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one (CID 166282648) is 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one is Cc1ccc2c(ccn2CCC(=O)N2C[C@@H](O)[C@H](O)C2)c1.
What is the InChIKey of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one?
The InChIKey is KDLOJBRKCLNVDX-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-11-2-3-13-12(8-11)4-6-17(13)7-5-16(21)18-9-14(19)15(20)10-18/h2-4,6,8,14-15,19-20H,5,7,9-10H2,1H3/t14-,15-/m1/s1.
What are the key properties of 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one?
1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one has a molecular weight of 288.35 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(5-methylindol-1-yl)propan-1-one is sourced from PubChem (CID 166282648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).