5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

C29H30FN3O3 — CID 146350083

IUPAC5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)CCOc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2cc[nH]c2c1
InChIInChI=1S/C29H30FN3O3/c1-15(2)7-10-36-18-13-21(19-5-8-32-24(19)14-18)26-25(16(3)4)27(33-28(26)29(34)35)22-11-17(30)12-23-20(22)6-9-31-23/h5-6,8-9,11-16,31-33H,7,10H2,1-4H3,(H,34,35)
InChIKeyRJVXSDMFAVAICJ-UHFFFAOYSA-N
MW487.58 g/mol
LogP7.70
Rot. Bonds8

About 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid

5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (PubChem CID 146350083) has the molecular formula C29H30FN3O3 and a molecular weight of 487.58 g/mol. Its IUPAC name is 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
PubChem CID146350083
Molecular FormulaC29H30FN3O3
Molecular Weight487.58 g/mol
Exact Mass487.23
IUPAC Name5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid
SMILESCC(C)CCOc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2cc[nH]c2c1
InChIInChI=1S/C29H30FN3O3/c1-15(2)7-10-36-18-13-21(19-5-8-32-24(19)14-18)26-25(16(3)4)27(33-28(26)29(34)35)22-11-17(30)12-23-20(22)6-9-31-23/h5-6,8-9,11-16,31-33H,7,10H2,1-4H3,(H,34,35)
InChIKeyRJVXSDMFAVAICJ-UHFFFAOYSA-N
XLogP7.70
TPSA93.90 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 57.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

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Related Compounds

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Lycogarubin B
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2-[(R)-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-(furan-2-yl)methyl]prop-2-enoic acid
CID 71719454
3-[(4-allyloxyphenyl)-(2-carboxy-1H-indol-3-yl)methyl]-1H-indole-2-carboxylic acid
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Protoviolaceinate
CID 90658683
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CID 16018946
propan-2-yl 3-methyl-6-[[2-(methylcarbamoyl)-4-pyridinyl]oxy]-1H-indole-2-carboxylate
CID 137635308
3-(2-carboxyethyl)-6-hexoxy-1H-indole-2-carboxylic acid
CID 145977144
2-(4-methoxy-1H-indol-3-yl)-N-[(5-phenylfuran-2-yl)methyl]ethanamine
CID 155511424
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]-2-(4-methoxy-1H-indol-3-yl)ethanamine
CID 155513247
4-[5-[[2-(4-methoxy-1H-indol-3-yl)ethylamino]methyl]furan-2-yl]phenol
CID 155537074

Frequently Asked Questions

What is the IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid (CID 146350083) is 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is CC(C)CCOc1cc(-c2c(C(=O)O)[nH]c(-c3cc(F)cc4[nH]ccc34)c2C(C)C)c2cc[nH]c2c1.
What is the InChIKey of 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
The InChIKey is RJVXSDMFAVAICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN3O3/c1-15(2)7-10-36-18-13-21(19-5-8-32-24(19)14-18)26-25(16(3)4)27(33-28(26)29(34)35)22-11-17(30)12-23-20(22)6-9-31-23/h5-6,8-9,11-16,31-33H,7,10H2,1-4H3,(H,34,35).
What are the key properties of 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid?
5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid has a molecular weight of 487.58 g/mol, XLogP of 7.70, 8 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-fluoro-1H-indol-4-yl)-3-[6-(3-methylbutoxy)-1H-indol-4-yl]-4-propan-2-yl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 146350083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).