1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid

C29H33N3O5 — CID 59425170

IUPAC1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid
SMILESO=C(Nc1ccc(-c2c(C(=O)O)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C29H33N3O5/c33-28(34)26-24-12-11-23(37-22-13-15-36-16-14-22)17-25(24)32(21-5-2-6-21)27(26)18-7-9-20(10-8-18)31-29(35)30-19-3-1-4-19/h7-12,17,19,21-22H,1-6,13-16H2,(H,33,34)(H2,30,31,35)
InChIKeyIMCQJWXVNOYFJE-UHFFFAOYSA-N
MW503.60 g/mol
LogP5.96
Rot. Bonds7

About 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid

1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid (PubChem CID 59425170) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid
PubChem CID59425170
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid
SMILESO=C(Nc1ccc(-c2c(C(=O)O)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1
InChIInChI=1S/C29H33N3O5/c33-28(34)26-24-12-11-23(37-22-13-15-36-16-14-22)17-25(24)32(21-5-2-6-21)27(26)18-7-9-20(10-8-18)31-29(35)30-19-3-1-4-19/h7-12,17,19,21-22H,1-6,13-16H2,(H,33,34)(H2,30,31,35)
InChIKeyIMCQJWXVNOYFJE-UHFFFAOYSA-N
XLogP5.96
TPSA101.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid?
The IUPAC name of 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid (CID 59425170) is 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid.
What is the SMILES notation for 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid?
The canonical SMILES for 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid is O=C(Nc1ccc(-c2c(C(=O)O)c3ccc(OC4CCOCC4)cc3n2C2CCC2)cc1)NC1CCC1.
What is the InChIKey of 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid?
The InChIKey is IMCQJWXVNOYFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c33-28(34)26-24-12-11-23(37-22-13-15-36-16-14-22)17-25(24)32(21-5-2-6-21)27(26)18-7-9-20(10-8-18)31-29(35)30-19-3-1-4-19/h7-12,17,19,21-22H,1-6,13-16H2,(H,33,34)(H2,30,31,35).
What are the key properties of 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid?
1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 5.96, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-(cyclobutylcarbamoylamino)phenyl]-6-(oxan-4-yloxy)indole-3-carboxylic acid is sourced from PubChem (CID 59425170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).