N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide

C22H29N3O2 — CID 163550043

IUPACN-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide
SMILESCc1[nH]c2ccccc2c1CCNCC1=CCC(CCC(=O)NO)C2C[C@H]12
InChIInChI=1S/C22H29N3O2/c1-14-17(18-4-2-3-5-21(18)24-14)10-11-23-13-16-7-6-15(19-12-20(16)19)8-9-22(26)25-27/h2-5,7,15,19-20,23-24,27H,6,8-13H2,1H3,(H,25,26)/t15?,19?,20-/m1/s1
InChIKeyFIHQDGQHRRDJGA-RGKRWLCDSA-N
MW367.49 g/mol
LogP3.48
Rot. Bonds8

About N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide

N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide (PubChem CID 163550043) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide.

Molecular Properties

Compound NameN-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide
PubChem CID163550043
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC NameN-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide
SMILESCc1[nH]c2ccccc2c1CCNCC1=CCC(CCC(=O)NO)C2C[C@H]12
InChIInChI=1S/C22H29N3O2/c1-14-17(18-4-2-3-5-21(18)24-14)10-11-23-13-16-7-6-15(19-12-20(16)19)8-9-22(26)25-27/h2-5,7,15,19-20,23-24,27H,6,8-13H2,1H3,(H,25,26)/t15?,19?,20-/m1/s1
InChIKeyFIHQDGQHRRDJGA-RGKRWLCDSA-N
XLogP3.48
TPSA77.15 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-hydroxy-3-[4-[[2-(2-propan-2-yl-1H-indol-3-yl)ethylamino]methyl]phenyl]propanamide
CID 143411704
2-(2-methyl-1H-indol-3-yl)ethylcarbamic acid
CID 115171128
(E)-N-hydroxy-3-[2-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 87306269
(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide;hydrate
CID 76972289
ethane;(E)-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 156839616
N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789052
N-(chloromethyl)-2-(2-methyl-1H-indol-3-yl)ethanamine
CID 115263355
N-[2-(2-methyl-1H-indol-3-yl)ethyl]-3-oxobutanamide
CID 71492148
(Z)-2-fluoro-N-hydroxy-3-[4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]phenyl]prop-2-enamide
CID 53302619
2-(ethylamino)-N-[2-(2-methyl-1H-indol-3-yl)ethyl]acetamide
CID 115158041
(E)-3-[3-fluoro-4-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]cyclohexa-1,3-dien-1-yl]-N-hydroxyprop-2-enamide
CID 142124105
2-methyl-N-[2-(2-methyl-1H-indol-3-yl)ethyl]propanamide
CID 110789053

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide?
The IUPAC name of N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide (CID 163550043) is N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide.
What is the SMILES notation for N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide?
The canonical SMILES for N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide is Cc1[nH]c2ccccc2c1CCNCC1=CCC(CCC(=O)NO)C2C[C@H]12.
What is the InChIKey of N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide?
The InChIKey is FIHQDGQHRRDJGA-RGKRWLCDSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-14-17(18-4-2-3-5-21(18)24-14)10-11-23-13-16-7-6-15(19-12-20(16)19)8-9-22(26)25-27/h2-5,7,15,19-20,23-24,27H,6,8-13H2,1H3,(H,25,26)/t15?,19?,20-/m1/s1.
What are the key properties of N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide?
N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide has a molecular weight of 367.49 g/mol, XLogP of 3.48, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[(6S)-5-[[2-(2-methyl-1H-indol-3-yl)ethylamino]methyl]-2-bicyclo[4.1.0]hept-4-enyl]propanamide is sourced from PubChem (CID 163550043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).