5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid

C31H25FN2O4 — CID 23092928

IUPAC5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(F)ccc2n1C(=O)c1ccc2c(c1)CCC(OCc1cnc3ccccc3c1)C2
InChIInChI=1S/C31H25FN2O4/c1-18-29(31(36)37)26-15-24(32)9-11-28(26)34(18)30(35)23-7-6-21-14-25(10-8-20(21)13-23)38-17-19-12-22-4-2-3-5-27(22)33-16-19/h2-7,9,11-13,15-16,25H,8,10,14,17H2,1H3,(H,36,37)
InChIKeyMTRDSTBMOTURJW-UHFFFAOYSA-N
MW508.55 g/mol
LogP6.10
Rot. Bonds5

About 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid

5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid (PubChem CID 23092928) has the molecular formula C31H25FN2O4 and a molecular weight of 508.55 g/mol. Its IUPAC name is 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid
PubChem CID23092928
Molecular FormulaC31H25FN2O4
Molecular Weight508.55 g/mol
Exact Mass508.18
IUPAC Name5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid
SMILESCc1c(C(=O)O)c2cc(F)ccc2n1C(=O)c1ccc2c(c1)CCC(OCc1cnc3ccccc3c1)C2
InChIInChI=1S/C31H25FN2O4/c1-18-29(31(36)37)26-15-24(32)9-11-28(26)34(18)30(35)23-7-6-21-14-25(10-8-20(21)13-23)38-17-19-12-22-4-2-3-5-27(22)33-16-19/h2-7,9,11-13,15-16,25H,8,10,14,17H2,1H3,(H,36,37)
InChIKeyMTRDSTBMOTURJW-UHFFFAOYSA-N
XLogP6.10
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid?
The IUPAC name of 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid (CID 23092928) is 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid?
The canonical SMILES for 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid is Cc1c(C(=O)O)c2cc(F)ccc2n1C(=O)c1ccc2c(c1)CCC(OCc1cnc3ccccc3c1)C2.
What is the InChIKey of 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid?
The InChIKey is MTRDSTBMOTURJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25FN2O4/c1-18-29(31(36)37)26-15-24(32)9-11-28(26)34(18)30(35)23-7-6-21-14-25(10-8-20(21)13-23)38-17-19-12-22-4-2-3-5-27(22)33-16-19/h2-7,9,11-13,15-16,25H,8,10,14,17H2,1H3,(H,36,37).
What are the key properties of 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid?
5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid has a molecular weight of 508.55 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-methyl-1-[6-(quinolin-3-ylmethoxy)-5,6,7,8-tetrahydronaphthalene-2-carbonyl]indole-3-carboxylic acid is sourced from PubChem (CID 23092928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).