[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone

C22H31N3O3 — CID 72906804

IUPAC[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c2ccccc21
InChIInChI=1S/C22H31N3O3/c1-23-16-19(18-6-2-3-7-21(18)23)22(27)25-9-8-20(17(15-25)5-4-12-26)24-10-13-28-14-11-24/h2-3,6-7,16-17,20,26H,4-5,8-15H2,1H3/t17-,20+/m1/s1
InChIKeyTVZHCERFECMVQR-XLIONFOSSA-N
MW385.51 g/mol
LogP2.11
Rot. Bonds5

About [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone

[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone (PubChem CID 72906804) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone
PubChem CID72906804
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone
SMILESCn1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c2ccccc21
InChIInChI=1S/C22H31N3O3/c1-23-16-19(18-6-2-3-7-21(18)23)22(27)25-9-8-20(17(15-25)5-4-12-26)24-10-13-28-14-11-24/h2-3,6-7,16-17,20,26H,4-5,8-15H2,1H3/t17-,20+/m1/s1
InChIKeyTVZHCERFECMVQR-XLIONFOSSA-N
XLogP2.11
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone?
The IUPAC name of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone (CID 72906804) is [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone.
What is the SMILES notation for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone?
The canonical SMILES for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone is Cn1cc(C(=O)N2CC[C@H](N3CCOCC3)[C@H](CCCO)C2)c2ccccc21.
What is the InChIKey of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone?
The InChIKey is TVZHCERFECMVQR-XLIONFOSSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-23-16-19(18-6-2-3-7-21(18)23)22(27)25-9-8-20(17(15-25)5-4-12-26)24-10-13-28-14-11-24/h2-3,6-7,16-17,20,26H,4-5,8-15H2,1H3/t17-,20+/m1/s1.
What are the key properties of [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone?
[(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone has a molecular weight of 385.51 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-(3-hydroxypropyl)-4-morpholin-4-ylpiperidin-1-yl]-(1-methylindol-3-yl)methanone is sourced from PubChem (CID 72906804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).