2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone

C21H29N3O2 — CID 133145039

IUPAC2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone
SMILESC[C@@H]1[C@@H](CC(=O)N2CCCC2)COCCN1Cc1cccc2[nH]ccc12
InChIInChI=1S/C21H29N3O2/c1-16-18(13-21(25)23-9-2-3-10-23)15-26-12-11-24(16)14-17-5-4-6-20-19(17)7-8-22-20/h4-8,16,18,22H,2-3,9-15H2,1H3/t16-,18+/m1/s1
InChIKeyOYNOOBMOHLYJIC-AEFFLSMTSA-N
MW355.48 g/mol
LogP3.02
Rot. Bonds4

About 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone

2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 133145039) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone
PubChem CID133145039
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone
SMILESC[C@@H]1[C@@H](CC(=O)N2CCCC2)COCCN1Cc1cccc2[nH]ccc12
InChIInChI=1S/C21H29N3O2/c1-16-18(13-21(25)23-9-2-3-10-23)15-26-12-11-24(16)14-17-5-4-6-20-19(17)7-8-22-20/h4-8,16,18,22H,2-3,9-15H2,1H3/t16-,18+/m1/s1
InChIKeyOYNOOBMOHLYJIC-AEFFLSMTSA-N
XLogP3.02
TPSA48.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

2-[1H-indol-4-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]-1-pyrrolidin-1-ylethanone
CID 97160116
2-[(3R,4S)-3-ethyl-1-(1H-indol-3-ylmethyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 40534541
(1S,11R)-2-(1H-indol-4-ylmethyl)-2,9-diazabicyclo[9.3.0]tetradecan-10-one
CID 110199306
(6S)-1-acetyl-4-(1H-indol-4-ylmethyl)-N-methyl-1,4-diazepane-6-carboxamide
CID 124959435
1H-indol-4-yl-(2-methyl-1,4-oxazepan-4-yl)methanone
CID 62968875
azepan-1-yl(1H-indol-4-yl)methanone
CID 43582350
N-[[6-[(2S)-1-(1H-indol-4-ylmethyl)pyrrolidin-2-yl]-2-pyridinyl]methyl]acetamide
CID 125019695
2-(2,6-dimethylmorpholin-4-yl)-N-(1H-indol-4-ylmethyl)-2-methylpropan-1-amine
CID 119109871
N-cyclopropyl-2-[(8R)-7-(1H-indol-4-ylmethyl)-8-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl]acetamide
CID 124910480
cyclopropyl-[(3R,4R)-3-ethyl-4-(1H-indol-4-ylmethylamino)piperidin-1-yl]methanone
CID 97097541
1-(1H-indol-4-ylmethyl)-3-[3-[[(2S)-2-methylpiperidin-1-yl]methyl]phenyl]urea
CID 125157393
2-(1H-indol-3-yl)-1-(4-methylazepan-1-yl)ethanone
CID 62047169

Frequently Asked Questions

What is the IUPAC name of 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone (CID 133145039) is 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone is C[C@@H]1[C@@H](CC(=O)N2CCCC2)COCCN1Cc1cccc2[nH]ccc12.
What is the InChIKey of 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is OYNOOBMOHLYJIC-AEFFLSMTSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-16-18(13-21(25)23-9-2-3-10-23)15-26-12-11-24(16)14-17-5-4-6-20-19(17)7-8-22-20/h4-8,16,18,22H,2-3,9-15H2,1H3/t16-,18+/m1/s1.
What are the key properties of 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone?
2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 355.48 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R,6R)-4-(1H-indol-4-ylmethyl)-5-methyl-1,4-oxazepan-6-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 133145039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).