1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid

C27H26FN3O3 — CID 146350074

IUPAC1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(-c2cc(OC)cc3[nH]ccc23)c(C(C)C)c1-c1cc(F)cc2[nH]ccc12
InChIInChI=1S/C27H26FN3O3/c1-5-31-25(20-10-15(28)11-21-18(20)7-9-29-21)23(14(2)3)24(26(31)27(32)33)19-12-16(34-4)13-22-17(19)6-8-30-22/h6-14,29-30H,5H2,1-4H3,(H,32,33)
InChIKeyMGZIXSJEVCPSNI-UHFFFAOYSA-N
MW459.52 g/mol
LogP6.77
Rot. Bonds6

About 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid

1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid (PubChem CID 146350074) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid
PubChem CID146350074
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid
SMILESCCn1c(C(=O)O)c(-c2cc(OC)cc3[nH]ccc23)c(C(C)C)c1-c1cc(F)cc2[nH]ccc12
InChIInChI=1S/C27H26FN3O3/c1-5-31-25(20-10-15(28)11-21-18(20)7-9-29-21)23(14(2)3)24(26(31)27(32)33)19-12-16(34-4)13-22-17(19)6-8-30-22/h6-14,29-30H,5H2,1-4H3,(H,32,33)
InChIKeyMGZIXSJEVCPSNI-UHFFFAOYSA-N
XLogP6.77
TPSA83.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.52
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid?
The IUPAC name of 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid (CID 146350074) is 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid is CCn1c(C(=O)O)c(-c2cc(OC)cc3[nH]ccc23)c(C(C)C)c1-c1cc(F)cc2[nH]ccc12.
What is the InChIKey of 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid?
The InChIKey is MGZIXSJEVCPSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c1-5-31-25(20-10-15(28)11-21-18(20)7-9-29-21)23(14(2)3)24(26(31)27(32)33)19-12-16(34-4)13-22-17(19)6-8-30-22/h6-14,29-30H,5H2,1-4H3,(H,32,33).
What are the key properties of 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid?
1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid has a molecular weight of 459.52 g/mol, XLogP of 6.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-5-(6-fluoro-1H-indol-4-yl)-3-(6-methoxy-1H-indol-4-yl)-4-propan-2-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 146350074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).