methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate

C25H26N2O4 — CID 68883726

IUPACmethyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cccc(C(=O)N(C)[C@H](O)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H26N2O4/c1-27(23(28)16-20-17-26-22-13-7-6-12-21(20)22)25(30)19-11-8-10-18(15-19)9-4-3-5-14-24(29)31-2/h6-8,10-13,15,17,23,26,28H,3,5,14,16H2,1-2H3/t23-/m1/s1
InChIKeyWEKJVAAETPQIPF-HSZRJFAPSA-N
MW418.49 g/mol
LogP3.50
Rot. Bonds7

About methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate

methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate (PubChem CID 68883726) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate.

Molecular Properties

Compound Namemethyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate
PubChem CID68883726
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Namemethyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate
SMILESCOC(=O)CCCC#Cc1cccc(C(=O)N(C)[C@H](O)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C25H26N2O4/c1-27(23(28)16-20-17-26-22-13-7-6-12-21(20)22)25(30)19-11-8-10-18(15-19)9-4-3-5-14-24(29)31-2/h6-8,10-13,15,17,23,26,28H,3,5,14,16H2,1-2H3/t23-/m1/s1
InChIKeyWEKJVAAETPQIPF-HSZRJFAPSA-N
XLogP3.50
TPSA82.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate with MolForge

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Related Compounds

9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid
CID 25207554
3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428987
methyl 6-[3-(dihydroxymethyl)phenyl]hex-5-ynoate
CID 67426376
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(5-hydroxypent-1-ynyl)benzamide
CID 68887959
3-(1H-indol-3-yl)-2-[(3-methoxy-3-oxopropyl)amino]propanoic acid
CID 123578433
methyl 3-[[2-(1H-indol-3-yl)acetyl]amino]propanoate
CID 2539049
N-(1H-indol-3-ylmethyl)-3,4-dimethoxy-N-methylbenzamide
CID 110733002
(2S)-2-hydroxy-3-(1H-indol-3-yl)-N-methoxy-N-methylpropanamide
CID 16719604
N-[(1R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(3-hydroxyprop-1-ynyl)benzamide
CID 68883293
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
N-[2-(tert-butylamino)-1-(1H-indol-3-yl)-2-oxoethyl]-3,4-dimethoxy-N-phenylbenzamide
CID 3190327
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate?
The IUPAC name of methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate (CID 68883726) is methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate.
What is the SMILES notation for methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate?
The canonical SMILES for methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate is COC(=O)CCCC#Cc1cccc(C(=O)N(C)[C@H](O)Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate?
The InChIKey is WEKJVAAETPQIPF-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-27(23(28)16-20-17-26-22-13-7-6-12-21(20)22)25(30)19-11-8-10-18(15-19)9-4-3-5-14-24(29)31-2/h6-8,10-13,15,17,23,26,28H,3,5,14,16H2,1-2H3/t23-/m1/s1.
What are the key properties of methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate?
methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate has a molecular weight of 418.49 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate is sourced from PubChem (CID 68883726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).