5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid

C31H39N5O5 — CID 175206957

IUPAC5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(=O)N(C)c1cccc(CC(NC(=O)C2CCC(CN(C)C)CC2)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)c1
InChIInChI=1S/C31H39N5O5/c1-19(37)36(4)25-7-5-6-21(14-25)15-27(34-29(38)22-10-8-20(9-11-22)18-35(2)3)30(39)32-24-12-13-26-23(16-24)17-28(33-26)31(40)41/h5-7,12-14,16-17,20,22,27,33H,8-11,15,18H2,1-4H3,(H,32,39)(H,34,38)(H,40,41)
InChIKeyRXYKZYCTBSTXBF-UHFFFAOYSA-N
MW561.68 g/mol
LogP3.88
Rot. Bonds10

About 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid

5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid (PubChem CID 175206957) has the molecular formula C31H39N5O5 and a molecular weight of 561.68 g/mol. Its IUPAC name is 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid
PubChem CID175206957
Molecular FormulaC31H39N5O5
Molecular Weight561.68 g/mol
Exact Mass561.30
IUPAC Name5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid
SMILESCC(=O)N(C)c1cccc(CC(NC(=O)C2CCC(CN(C)C)CC2)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)c1
InChIInChI=1S/C31H39N5O5/c1-19(37)36(4)25-7-5-6-21(14-25)15-27(34-29(38)22-10-8-20(9-11-22)18-35(2)3)30(39)32-24-12-13-26-23(16-24)17-28(33-26)31(40)41/h5-7,12-14,16-17,20,22,27,33H,8-11,15,18H2,1-4H3,(H,32,39)(H,34,38)(H,40,41)
InChIKeyRXYKZYCTBSTXBF-UHFFFAOYSA-N
XLogP3.88
TPSA134.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.68
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid?
The IUPAC name of 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid (CID 175206957) is 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid.
What is the SMILES notation for 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid?
The canonical SMILES for 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid is CC(=O)N(C)c1cccc(CC(NC(=O)C2CCC(CN(C)C)CC2)C(=O)Nc2ccc3[nH]c(C(=O)O)cc3c2)c1.
What is the InChIKey of 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid?
The InChIKey is RXYKZYCTBSTXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O5/c1-19(37)36(4)25-7-5-6-21(14-25)15-27(34-29(38)22-10-8-20(9-11-22)18-35(2)3)30(39)32-24-12-13-26-23(16-24)17-28(33-26)31(40)41/h5-7,12-14,16-17,20,22,27,33H,8-11,15,18H2,1-4H3,(H,32,39)(H,34,38)(H,40,41).
What are the key properties of 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid?
5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid has a molecular weight of 561.68 g/mol, XLogP of 3.88, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-[3-[acetyl(methyl)amino]phenyl]-2-[[4-[(dimethylamino)methyl]cyclohexanecarbonyl]amino]propanoyl]amino]-1H-indole-2-carboxylic acid is sourced from PubChem (CID 175206957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).