9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid

C27H30N2O4 — CID 25207554

IUPAC9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid
SMILESO=C(O)CCCCCCC#Cc1cccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C27H30N2O4/c30-19-23(17-22-18-28-25-14-8-7-13-24(22)25)29-27(33)21-12-9-11-20(16-21)10-5-3-1-2-4-6-15-26(31)32/h7-9,11-14,16,18,23,28,30H,1-4,6,15,17,19H2,(H,29,33)(H,31,32)/t23-/m1/s1
InChIKeyDSZKYFALBLLDRH-HSZRJFAPSA-N
MW446.55 g/mol
LogP4.28
Rot. Bonds11

About 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid

9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid (PubChem CID 25207554) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid.

Molecular Properties

Compound Name9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid
PubChem CID25207554
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid
SMILESO=C(O)CCCCCCC#Cc1cccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1
InChIInChI=1S/C27H30N2O4/c30-19-23(17-22-18-28-25-14-8-7-13-24(22)25)29-27(33)21-12-9-11-20(16-21)10-5-3-1-2-4-6-15-26(31)32/h7-9,11-14,16,18,23,28,30H,1-4,6,15,17,19H2,(H,29,33)(H,31,32)/t23-/m1/s1
InChIKeyDSZKYFALBLLDRH-HSZRJFAPSA-N
XLogP4.28
TPSA102.42 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-(4-hydroxybut-1-ynyl)-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428987
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]-4-propan-2-yloxyphenyl]non-8-ynoic acid
CID 25205294
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(5-hydroxypent-1-ynyl)-2-propan-2-yloxybenzamide
CID 25205465
3-[[benzyl(methyl)amino]methyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 71035632
N-[(2R)-1-hydroxy-2-(1H-indol-3-yl)propyl]-3-(5-hydroxypent-1-ynyl)benzamide
CID 68887959
2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 25207386
2-bromo-5-[3-(dimethylamino)prop-1-ynyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]benzamide
CID 74428984
methyl 6-[3-[[(1R)-1-hydroxy-2-(1H-indol-3-yl)ethyl]-methylcarbamoyl]phenyl]hex-5-ynoate
CID 68883726
6-(4-hydroxybut-1-ynyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxamide
CID 58831981
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-[2-(3-hydroxyphenyl)ethynyl]-2-propan-2-yloxybenzamide
CID 59804448
N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-3-(naphthalen-2-ylsulfinylamino)benzamide
CID 140999561

Frequently Asked Questions

What is the IUPAC name of 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid?
The IUPAC name of 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid (CID 25207554) is 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid.
What is the SMILES notation for 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid?
The canonical SMILES for 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid is O=C(O)CCCCCCC#Cc1cccc(C(=O)N[C@@H](CO)Cc2c[nH]c3ccccc23)c1.
What is the InChIKey of 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid?
The InChIKey is DSZKYFALBLLDRH-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H30N2O4/c30-19-23(17-22-18-28-25-14-8-7-13-24(22)25)29-27(33)21-12-9-11-20(16-21)10-5-3-1-2-4-6-15-26(31)32/h7-9,11-14,16,18,23,28,30H,1-4,6,15,17,19H2,(H,29,33)(H,31,32)/t23-/m1/s1.
What are the key properties of 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid?
9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid has a molecular weight of 446.55 g/mol, XLogP of 4.28, 11 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]carbamoyl]phenyl]non-8-ynoic acid is sourced from PubChem (CID 25207554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).