4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid

C23H23N5O2 — CID 11553130

IUPAC4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3cn(C)nc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C23H23N5O2/c1-3-28-12-16(18-9-8-15(22(24)25)11-20(18)28)10-14-6-4-5-7-17(14)19-13-27(2)26-21(19)23(29)30/h4-9,11-13H,3,10H2,1-2H3,(H3,24,25)(H,29,30)
InChIKeyYNLTVLPTCLOMSK-UHFFFAOYSA-N
MW401.47 g/mol
LogP3.63
Rot. Bonds6

About 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid

4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 11553130) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID11553130
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3cn(C)nc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C23H23N5O2/c1-3-28-12-16(18-9-8-15(22(24)25)11-20(18)28)10-14-6-4-5-7-17(14)19-13-27(2)26-21(19)23(29)30/h4-9,11-13H,3,10H2,1-2H3,(H3,24,25)(H,29,30)
InChIKeyYNLTVLPTCLOMSK-UHFFFAOYSA-N
XLogP3.63
TPSA109.92 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid (CID 11553130) is 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid is [H]/N=C(\N)c1ccc2c(Cc3ccccc3-c3cn(C)nc3C(=O)O)cn(CC)c2c1.
What is the InChIKey of 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is YNLTVLPTCLOMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-3-28-12-16(18-9-8-15(22(24)25)11-20(18)28)10-14-6-4-5-7-17(14)19-13-27(2)26-21(19)23(29)30/h4-9,11-13H,3,10H2,1-2H3,(H3,24,25)(H,29,30).
What are the key properties of 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid?
4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 401.47 g/mol, XLogP of 3.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]phenyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 11553130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).