4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid

C21H18Cl2N2O4 — CID 130407709

IUPAC4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
SMILESCc1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCOC2)[nH]c2ccc(Cl)c(Cl)c12
InChIInChI=1S/C21H18Cl2N2O4/c1-11-16-15(7-6-14(22)17(16)23)24-18(11)19(26)25-21(8-9-29-10-21)13-4-2-12(3-5-13)20(27)28/h2-7,24H,8-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyKIOZXWYLLVSUFC-UHFFFAOYSA-N
MW433.29 g/mol
LogP4.53
Rot. Bonds4

About 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid

4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid (PubChem CID 130407709) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
PubChem CID130407709
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid
SMILESCc1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCOC2)[nH]c2ccc(Cl)c(Cl)c12
InChIInChI=1S/C21H18Cl2N2O4/c1-11-16-15(7-6-14(22)17(16)23)24-18(11)19(26)25-21(8-9-29-10-21)13-4-2-12(3-5-13)20(27)28/h2-7,24H,8-10H2,1H3,(H,25,26)(H,27,28)
InChIKeyKIOZXWYLLVSUFC-UHFFFAOYSA-N
XLogP4.53
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid?
The IUPAC name of 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid (CID 130407709) is 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid.
What is the SMILES notation for 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid?
The canonical SMILES for 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid is Cc1c(C(=O)NC2(c3ccc(C(=O)O)cc3)CCOC2)[nH]c2ccc(Cl)c(Cl)c12.
What is the InChIKey of 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid?
The InChIKey is KIOZXWYLLVSUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c1-11-16-15(7-6-14(22)17(16)23)24-18(11)19(26)25-21(8-9-29-10-21)13-4-2-12(3-5-13)20(27)28/h2-7,24H,8-10H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid?
4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid has a molecular weight of 433.29 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(4,5-dichloro-3-methyl-1H-indole-2-carbonyl)amino]oxolan-3-yl]benzoic acid is sourced from PubChem (CID 130407709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).