2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid

C25H29Cl2N3O4 — CID 139986157

IUPAC2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid
SMILESCCCCc1ccc(N(CCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)C(N)=O)c(Cl)c1Cl
InChIInChI=1S/C25H29Cl2N3O4/c1-4-5-6-16-7-9-20(22(27)21(16)26)30(24(28)33)14-13-29-12-11-17-15-18(8-10-19(17)29)34-25(2,3)23(31)32/h7-12,15H,4-6,13-14H2,1-3H3,(H2,28,33)(H,31,32)
InChIKeyDMSAMQXYPSGONK-UHFFFAOYSA-N
MW506.43 g/mol
LogP6.12
Rot. Bonds10

About 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid

2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid (PubChem CID 139986157) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid
PubChem CID139986157
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC Name2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid
SMILESCCCCc1ccc(N(CCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)C(N)=O)c(Cl)c1Cl
InChIInChI=1S/C25H29Cl2N3O4/c1-4-5-6-16-7-9-20(22(27)21(16)26)30(24(28)33)14-13-29-12-11-17-15-18(8-10-19(17)29)34-25(2,3)23(31)32/h7-12,15H,4-6,13-14H2,1-3H3,(H2,28,33)(H,31,32)
InChIKeyDMSAMQXYPSGONK-UHFFFAOYSA-N
XLogP6.12
TPSA97.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid?
The IUPAC name of 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid (CID 139986157) is 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid.
What is the SMILES notation for 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid?
The canonical SMILES for 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid is CCCCc1ccc(N(CCn2ccc3cc(OC(C)(C)C(=O)O)ccc32)C(N)=O)c(Cl)c1Cl.
What is the InChIKey of 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid?
The InChIKey is DMSAMQXYPSGONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-4-5-6-16-7-9-20(22(27)21(16)26)30(24(28)33)14-13-29-12-11-17-15-18(8-10-19(17)29)34-25(2,3)23(31)32/h7-12,15H,4-6,13-14H2,1-3H3,(H2,28,33)(H,31,32).
What are the key properties of 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid?
2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid has a molecular weight of 506.43 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-butyl-N-carbamoyl-2,3-dichloroanilino)ethyl]indol-5-yl]oxy-2-methylpropanoic acid is sourced from PubChem (CID 139986157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).