5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid

C25H21N3O4 — CID 151546602

IUPAC5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1cc(-c2ccccc2)c2c(ccn2C(=O)O)c1
InChIInChI=1S/C25H21N3O4/c1-32-24(29)21-12-18(15-7-8-15)14-26-23(21)27-19-11-17-9-10-28(25(30)31)22(17)20(13-19)16-5-3-2-4-6-16/h2-6,9-15H,7-8H2,1H3,(H,26,27)(H,30,31)
InChIKeyPZPAAVJJSAUVQL-UHFFFAOYSA-N
MW427.46 g/mol
LogP5.64
Rot. Bonds5

About 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid

5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid (PubChem CID 151546602) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid.

Molecular Properties

Compound Name5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid
PubChem CID151546602
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid
SMILESCOC(=O)c1cc(C2CC2)cnc1Nc1cc(-c2ccccc2)c2c(ccn2C(=O)O)c1
InChIInChI=1S/C25H21N3O4/c1-32-24(29)21-12-18(15-7-8-15)14-26-23(21)27-19-11-17-9-10-28(25(30)31)22(17)20(13-19)16-5-3-2-4-6-16/h2-6,9-15H,7-8H2,1H3,(H,26,27)(H,30,31)
InChIKeyPZPAAVJJSAUVQL-UHFFFAOYSA-N
XLogP5.64
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.46
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid?
The IUPAC name of 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid (CID 151546602) is 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid.
What is the SMILES notation for 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid?
The canonical SMILES for 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid is COC(=O)c1cc(C2CC2)cnc1Nc1cc(-c2ccccc2)c2c(ccn2C(=O)O)c1.
What is the InChIKey of 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid?
The InChIKey is PZPAAVJJSAUVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-32-24(29)21-12-18(15-7-8-15)14-26-23(21)27-19-11-17-9-10-28(25(30)31)22(17)20(13-19)16-5-3-2-4-6-16/h2-6,9-15H,7-8H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid?
5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid has a molecular weight of 427.46 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-cyclopropyl-3-methoxycarbonyl-2-pyridinyl)amino]-7-phenylindole-1-carboxylic acid is sourced from PubChem (CID 151546602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).