N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

C22H25N3O2 — CID 42397929

IUPACN-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESC[C@@H]1CN(CC(=O)NCCc2c[nH]c3ccccc23)Cc2ccccc2O1
InChIInChI=1S/C22H25N3O2/c1-16-13-25(14-18-6-2-5-9-21(18)27-16)15-22(26)23-11-10-17-12-24-20-8-4-3-7-19(17)20/h2-9,12,16,24H,10-11,13-15H2,1H3,(H,23,26)/t16-/m1/s1
InChIKeyDEGMMIKHMFTXGP-MRXNPFEDSA-N
MW363.46 g/mol
LogP3.11
Rot. Bonds5

About N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide

N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (PubChem CID 42397929) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
PubChem CID42397929
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC NameN-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide
SMILESC[C@@H]1CN(CC(=O)NCCc2c[nH]c3ccccc23)Cc2ccccc2O1
InChIInChI=1S/C22H25N3O2/c1-16-13-25(14-18-6-2-5-9-21(18)27-16)15-22(26)23-11-10-17-12-24-20-8-4-3-7-19(17)20/h2-9,12,16,24H,10-11,13-15H2,1H3,(H,23,26)/t16-/m1/s1
InChIKeyDEGMMIKHMFTXGP-MRXNPFEDSA-N
XLogP3.11
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 26551169
N-[2-(2,7-dimethyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethyl]-2-(1H-indol-3-yl)acetamide
CID 45165586
2-[(3S)-3-hydroxypiperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 51924548
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 41118362
N-[2-(1H-indol-3-yl)ethyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 47015682
2-[4-(azepane-1-carbonyl)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 17413437
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8786824
2-(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 8993451
3-(1H-indol-3-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 10664257
N-[2-(1H-indol-3-yl)ethyl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8595951
2-[acetyl(cyclopropyl)amino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 113158350
2-[4-(4-fluorophenoxy)piperidin-1-yl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 46981333

Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The IUPAC name of N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide (CID 42397929) is N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is C[C@@H]1CN(CC(=O)NCCc2c[nH]c3ccccc23)Cc2ccccc2O1.
What is the InChIKey of N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
The InChIKey is DEGMMIKHMFTXGP-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-16-13-25(14-18-6-2-5-9-21(18)27-16)15-22(26)23-11-10-17-12-24-20-8-4-3-7-19(17)20/h2-9,12,16,24H,10-11,13-15H2,1H3,(H,23,26)/t16-/m1/s1.
What are the key properties of N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide?
N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide has a molecular weight of 363.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)ethyl]-2-[(2R)-2-methyl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]acetamide is sourced from PubChem (CID 42397929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).