3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid

C26H30N2O6 — CID 57087595

IUPAC3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid
SMILESCCCC(CO)C(C(=O)N[C@H](C)Cc1cn(C(=O)O)c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N2O6/c1-3-6-18(14-29)24(17-9-10-22-23(12-17)34-15-33-22)25(30)27-16(2)11-19-13-28(26(31)32)21-8-5-4-7-20(19)21/h4-5,7-10,12-13,16,18,24,29H,3,6,11,14-15H2,1-2H3,(H,27,30)(H,31,32)/t16-,18?,24?/m1/s1
InChIKeyQBUUVBTXYYCSKN-HKYQFSCDSA-N
MW466.53 g/mol
LogP4.14
Rot. Bonds9

About 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid

3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid (PubChem CID 57087595) has the molecular formula C26H30N2O6 and a molecular weight of 466.53 g/mol. Its IUPAC name is 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid.

Molecular Properties

Compound Name3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid
PubChem CID57087595
Molecular FormulaC26H30N2O6
Molecular Weight466.53 g/mol
Exact Mass466.21
IUPAC Name3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid
SMILESCCCC(CO)C(C(=O)N[C@H](C)Cc1cn(C(=O)O)c2ccccc12)c1ccc2c(c1)OCO2
InChIInChI=1S/C26H30N2O6/c1-3-6-18(14-29)24(17-9-10-22-23(12-17)34-15-33-22)25(30)27-16(2)11-19-13-28(26(31)32)21-8-5-4-7-20(19)21/h4-5,7-10,12-13,16,18,24,29H,3,6,11,14-15H2,1-2H3,(H,27,30)(H,31,32)/t16-,18?,24?/m1/s1
InChIKeyQBUUVBTXYYCSKN-HKYQFSCDSA-N
XLogP4.14
TPSA110.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid with MolForge

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Related Compounds

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CID 57265254
3-[(2R)-2-[[3-sulfanyl-2-(sulfanylmethyl)propanoyl]amino]propyl]indole-1-carboxylic acid
CID 57245447
benzyl 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(3-methylimidazol-4-yl)propanoyl]amino]propyl]indole-1-carboxylate
CID 57157081
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-phenylpentanamide
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3-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]indole-1-carboxylic acid
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CID 93119964
3-[(2R)-2-aminopropyl]indole-1-carboxylic acid;(2S)-2-(methylamino)propanoic acid
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3-(1,3-benzodioxol-5-yl)-3-(1-ethylindol-3-yl)-N-(2-phenylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid?
The IUPAC name of 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid (CID 57087595) is 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid.
What is the SMILES notation for 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid?
The canonical SMILES for 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid is CCCC(CO)C(C(=O)N[C@H](C)Cc1cn(C(=O)O)c2ccccc12)c1ccc2c(c1)OCO2.
What is the InChIKey of 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid?
The InChIKey is QBUUVBTXYYCSKN-HKYQFSCDSA-N. The full InChI is InChI=1S/C26H30N2O6/c1-3-6-18(14-29)24(17-9-10-22-23(12-17)34-15-33-22)25(30)27-16(2)11-19-13-28(26(31)32)21-8-5-4-7-20(19)21/h4-5,7-10,12-13,16,18,24,29H,3,6,11,14-15H2,1-2H3,(H,27,30)(H,31,32)/t16-,18?,24?/m1/s1.
What are the key properties of 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid?
3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid has a molecular weight of 466.53 g/mol, XLogP of 4.14, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-[[2-(1,3-benzodioxol-5-yl)-3-(hydroxymethyl)hexanoyl]amino]propyl]indole-1-carboxylic acid is sourced from PubChem (CID 57087595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).