2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid

C33H31N5O4 — CID 11664088

IUPAC2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3Oc3ccc(C)cc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C33H31N5O4/c1-3-38-19-24(26-11-10-22(31(34)35)16-28(26)38)15-21-8-9-23(32(39)37-18-25-6-4-5-13-36-25)17-30(21)42-29-12-7-20(2)14-27(29)33(40)41/h4-14,16-17,19H,3,15,18H2,1-2H3,(H3,34,35)(H,37,39)(H,40,41)
InChIKeySEVQRYPPEYEUMJ-UHFFFAOYSA-N
MW561.64 g/mol
LogP5.66
Rot. Bonds10

About 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid

2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid (PubChem CID 11664088) has the molecular formula C33H31N5O4 and a molecular weight of 561.64 g/mol. Its IUPAC name is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid
PubChem CID11664088
Molecular FormulaC33H31N5O4
Molecular Weight561.64 g/mol
Exact Mass561.24
IUPAC Name2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid
SMILES[H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3Oc3ccc(C)cc3C(=O)O)cn(CC)c2c1
InChIInChI=1S/C33H31N5O4/c1-3-38-19-24(26-11-10-22(31(34)35)16-28(26)38)15-21-8-9-23(32(39)37-18-25-6-4-5-13-36-25)17-30(21)42-29-12-7-20(2)14-27(29)33(40)41/h4-14,16-17,19H,3,15,18H2,1-2H3,(H3,34,35)(H,37,39)(H,40,41)
InChIKeySEVQRYPPEYEUMJ-UHFFFAOYSA-N
XLogP5.66
TPSA143.32 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.64
LogP ≤ 55.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid?
The IUPAC name of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid (CID 11664088) is 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid.
What is the SMILES notation for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid?
The canonical SMILES for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid is [H]/N=C(\N)c1ccc2c(Cc3ccc(C(=O)NCc4ccccn4)cc3Oc3ccc(C)cc3C(=O)O)cn(CC)c2c1.
What is the InChIKey of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid?
The InChIKey is SEVQRYPPEYEUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N5O4/c1-3-38-19-24(26-11-10-22(31(34)35)16-28(26)38)15-21-8-9-23(32(39)37-18-25-6-4-5-13-36-25)17-30(21)42-29-12-7-20(2)14-27(29)33(40)41/h4-14,16-17,19H,3,15,18H2,1-2H3,(H3,34,35)(H,37,39)(H,40,41).
What are the key properties of 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid?
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid has a molecular weight of 561.64 g/mol, XLogP of 5.66, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid is sourced from PubChem (CID 11664088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).