2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate

C24H25N5O4 — CID 10459328

IUPAC2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate
SMILES[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCCOC(=O)C(=C)C)cc1
InChIInChI=1S/C24H25N5O4/c1-13(2)24(31)33-10-9-32-20(30)12-18-17-8-7-16(23(27)28)11-19(17)29-21(18)14-3-5-15(6-4-14)22(25)26/h3-8,11,29H,1,9-10,12H2,2H3,(H3,25,26)(H3,27,28)
InChIKeyRBZUERRPKWXDKE-UHFFFAOYSA-N
MW447.50 g/mol
LogP2.61
Rot. Bonds9

About 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate

2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 10459328) has the molecular formula C24H25N5O4 and a molecular weight of 447.50 g/mol. Its IUPAC name is 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID10459328
Molecular FormulaC24H25N5O4
Molecular Weight447.50 g/mol
Exact Mass447.19
IUPAC Name2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate
SMILES[H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCCOC(=O)C(=C)C)cc1
InChIInChI=1S/C24H25N5O4/c1-13(2)24(31)33-10-9-32-20(30)12-18-17-8-7-16(23(27)28)11-19(17)29-21(18)14-3-5-15(6-4-14)22(25)26/h3-8,11,29H,1,9-10,12H2,2H3,(H3,25,26)(H3,27,28)
InChIKeyRBZUERRPKWXDKE-UHFFFAOYSA-N
XLogP2.61
TPSA168.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.50
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate (CID 10459328) is 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate is [H]/N=C(\N)c1ccc(-c2[nH]c3cc(/C(N)=N/[H])ccc3c2CC(=O)OCCOC(=O)C(=C)C)cc1.
What is the InChIKey of 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is RBZUERRPKWXDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4/c1-13(2)24(31)33-10-9-32-20(30)12-18-17-8-7-16(23(27)28)11-19(17)29-21(18)14-3-5-15(6-4-14)22(25)26/h3-8,11,29H,1,9-10,12H2,2H3,(H3,25,26)(H3,27,28).
What are the key properties of 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate?
2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 447.50 g/mol, XLogP of 2.61, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[6-carbamimidoyl-2-(4-carbamimidoylphenyl)-1H-indol-3-yl]acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 10459328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).