2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid

C35H43N3O7S — CID 68707347

IUPAC2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid
SMILESCCCCN(CCCC)CCS(=O)(=O)N(CC(=O)O)c1ccc(C(=O)c2c(-c3ccccc3)c(OC)c3ccccn23)cc1OC
InChIInChI=1S/C35H43N3O7S/c1-5-7-19-36(20-8-6-2)22-23-46(42,43)38(25-31(39)40)28-18-17-27(24-30(28)44-3)34(41)33-32(26-14-10-9-11-15-26)35(45-4)29-16-12-13-21-37(29)33/h9-18,21,24H,5-8,19-20,22-23,25H2,1-4H3,(H,39,40)
InChIKeyZLHDCUVIUHSUGK-UHFFFAOYSA-N
MW649.81 g/mol
LogP5.98
Rot. Bonds18

About 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid

2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid (PubChem CID 68707347) has the molecular formula C35H43N3O7S and a molecular weight of 649.81 g/mol. Its IUPAC name is 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid
PubChem CID68707347
Molecular FormulaC35H43N3O7S
Molecular Weight649.81 g/mol
Exact Mass649.28
IUPAC Name2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid
SMILESCCCCN(CCCC)CCS(=O)(=O)N(CC(=O)O)c1ccc(C(=O)c2c(-c3ccccc3)c(OC)c3ccccn23)cc1OC
InChIInChI=1S/C35H43N3O7S/c1-5-7-19-36(20-8-6-2)22-23-46(42,43)38(25-31(39)40)28-18-17-27(24-30(28)44-3)34(41)33-32(26-14-10-9-11-15-26)35(45-4)29-16-12-13-21-37(29)33/h9-18,21,24H,5-8,19-20,22-23,25H2,1-4H3,(H,39,40)
InChIKeyZLHDCUVIUHSUGK-UHFFFAOYSA-N
XLogP5.98
TPSA117.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.81
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid?
The IUPAC name of 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid (CID 68707347) is 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid.
What is the SMILES notation for 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid?
The canonical SMILES for 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid is CCCCN(CCCC)CCS(=O)(=O)N(CC(=O)O)c1ccc(C(=O)c2c(-c3ccccc3)c(OC)c3ccccn23)cc1OC.
What is the InChIKey of 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid?
The InChIKey is ZLHDCUVIUHSUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N3O7S/c1-5-7-19-36(20-8-6-2)22-23-46(42,43)38(25-31(39)40)28-18-17-27(24-30(28)44-3)34(41)33-32(26-14-10-9-11-15-26)35(45-4)29-16-12-13-21-37(29)33/h9-18,21,24H,5-8,19-20,22-23,25H2,1-4H3,(H,39,40).
What are the key properties of 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid?
2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid has a molecular weight of 649.81 g/mol, XLogP of 5.98, 18 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-[2-(dibutylamino)ethylsulfonyl]-2-methoxy-4-(1-methoxy-2-phenylindolizine-3-carbonyl)anilino]acetic acid is sourced from PubChem (CID 68707347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).