butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid

C30H29N3O4 — CID 157387510

IUPACbutanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid
SMILESCCCC(N)=O.O=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1cccc2cccnc12
InChIInChI=1S/C26H20N2O3.C4H9NO/c29-26(30)19-11-12-24-21(14-19)15-22(17-31-23-9-2-1-3-10-23)28(24)16-20-7-4-6-18-8-5-13-27-25(18)20;1-2-3-4(5)6/h1-15H,16-17H2,(H,29,30);2-3H2,1H3,(H2,5,6)
InChIKeyBLPJQLJPTPFZGG-UHFFFAOYSA-N
MW495.58 g/mol
LogP5.79
Rot. Bonds8

About butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid

butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid (PubChem CID 157387510) has the molecular formula C30H29N3O4 and a molecular weight of 495.58 g/mol. Its IUPAC name is butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid.

Molecular Properties

Compound Namebutanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid
PubChem CID157387510
Molecular FormulaC30H29N3O4
Molecular Weight495.58 g/mol
Exact Mass495.22
IUPAC Namebutanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid
SMILESCCCC(N)=O.O=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1cccc2cccnc12
InChIInChI=1S/C26H20N2O3.C4H9NO/c29-26(30)19-11-12-24-21(14-19)15-22(17-31-23-9-2-1-3-10-23)28(24)16-20-7-4-6-18-8-5-13-27-25(18)20;1-2-3-4(5)6/h1-15H,16-17H2,(H,29,30);2-3H2,1H3,(H2,5,6)
InChIKeyBLPJQLJPTPFZGG-UHFFFAOYSA-N
XLogP5.79
TPSA107.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.58
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid?
The IUPAC name of butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid (CID 157387510) is butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid.
What is the SMILES notation for butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid?
The canonical SMILES for butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid is CCCC(N)=O.O=C(O)c1ccc2c(c1)cc(COc1ccccc1)n2Cc1cccc2cccnc12.
What is the InChIKey of butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid?
The InChIKey is BLPJQLJPTPFZGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3.C4H9NO/c29-26(30)19-11-12-24-21(14-19)15-22(17-31-23-9-2-1-3-10-23)28(24)16-20-7-4-6-18-8-5-13-27-25(18)20;1-2-3-4(5)6/h1-15H,16-17H2,(H,29,30);2-3H2,1H3,(H2,5,6).
What are the key properties of butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid?
butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid has a molecular weight of 495.58 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanamide;2-(phenoxymethyl)-1-(quinolin-8-ylmethyl)indole-5-carboxylic acid is sourced from PubChem (CID 157387510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).