2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid

C26H27N5O4 — CID 170559454

IUPAC2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1nccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C(C)C)c1OC
InChIInChI=1S/C26H27N5O4/c1-15(2)31-21-9-8-16(18-10-11-29-24(26(27)28)25(18)34-3)12-19(21)20(30-31)14-35-22-7-5-4-6-17(22)13-23(32)33/h4-12,15H,13-14H2,1-3H3,(H3,27,28)(H,32,33)
InChIKeyURDPXCLQXFSSPR-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.18
Rot. Bonds9

About 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid

2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid (PubChem CID 170559454) has the molecular formula C26H27N5O4 and a molecular weight of 473.53 g/mol. Its IUPAC name is 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
PubChem CID170559454
Molecular FormulaC26H27N5O4
Molecular Weight473.53 g/mol
Exact Mass473.21
IUPAC Name2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid
SMILES[H]/N=C(\N)c1nccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C(C)C)c1OC
InChIInChI=1S/C26H27N5O4/c1-15(2)31-21-9-8-16(18-10-11-29-24(26(27)28)25(18)34-3)12-19(21)20(30-31)14-35-22-7-5-4-6-17(22)13-23(32)33/h4-12,15H,13-14H2,1-3H3,(H3,27,28)(H,32,33)
InChIKeyURDPXCLQXFSSPR-UHFFFAOYSA-N
XLogP4.18
TPSA136.34 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid (CID 170559454) is 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid is [H]/N=C(\N)c1nccc(-c2ccc3c(c2)c(COc2ccccc2CC(=O)O)nn3C(C)C)c1OC.
What is the InChIKey of 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?
The InChIKey is URDPXCLQXFSSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O4/c1-15(2)31-21-9-8-16(18-10-11-29-24(26(27)28)25(18)34-3)12-19(21)20(30-31)14-35-22-7-5-4-6-17(22)13-23(32)33/h4-12,15H,13-14H2,1-3H3,(H3,27,28)(H,32,33).
What are the key properties of 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid?
2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid has a molecular weight of 473.53 g/mol, XLogP of 4.18, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-(2-carbamimidoyl-3-methoxy-4-pyridinyl)-1-propan-2-ylindazol-3-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 170559454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).