5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid

C34H31N5O4 — CID 118394946

IUPAC5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)Nc3cncc(C(=O)O)c3)[nH]c12
InChIInChI=1S/C34H31N5O4/c1-20-30(21(2)39(3)38-20)28-13-7-12-26-27(14-8-16-43-29-15-6-10-22-9-4-5-11-25(22)29)32(37-31(26)28)33(40)36-24-17-23(34(41)42)18-35-19-24/h4-7,9-13,15,17-19,37H,8,14,16H2,1-3H3,(H,36,40)(H,41,42)
InChIKeyDLUVTGUNUNLWAN-UHFFFAOYSA-N
MW573.65 g/mol
LogP6.70
Rot. Bonds9

About 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid

5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid (PubChem CID 118394946) has the molecular formula C34H31N5O4 and a molecular weight of 573.65 g/mol. Its IUPAC name is 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid
PubChem CID118394946
Molecular FormulaC34H31N5O4
Molecular Weight573.65 g/mol
Exact Mass573.24
IUPAC Name5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid
SMILESCc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)Nc3cncc(C(=O)O)c3)[nH]c12
InChIInChI=1S/C34H31N5O4/c1-20-30(21(2)39(3)38-20)28-13-7-12-26-27(14-8-16-43-29-15-6-10-22-9-4-5-11-25(22)29)32(37-31(26)28)33(40)36-24-17-23(34(41)42)18-35-19-24/h4-7,9-13,15,17-19,37H,8,14,16H2,1-3H3,(H,36,40)(H,41,42)
InChIKeyDLUVTGUNUNLWAN-UHFFFAOYSA-N
XLogP6.70
TPSA122.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.65
LogP ≤ 56.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid (CID 118394946) is 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid is Cc1nn(C)c(C)c1-c1cccc2c(CCCOc3cccc4ccccc34)c(C(=O)Nc3cncc(C(=O)O)c3)[nH]c12.
What is the InChIKey of 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid?
The InChIKey is DLUVTGUNUNLWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N5O4/c1-20-30(21(2)39(3)38-20)28-13-7-12-26-27(14-8-16-43-29-15-6-10-22-9-4-5-11-25(22)29)32(37-31(26)28)33(40)36-24-17-23(34(41)42)18-35-19-24/h4-7,9-13,15,17-19,37H,8,14,16H2,1-3H3,(H,36,40)(H,41,42).
What are the key properties of 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid?
5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid has a molecular weight of 573.65 g/mol, XLogP of 6.70, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-naphthalen-1-yloxypropyl)-7-(1,3,5-trimethylpyrazol-4-yl)-1H-indole-2-carbonyl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 118394946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).