2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

C33H32N4O4 — CID 11526807

IUPAC2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(CN)cc21
InChIInChI=1S/C33H32N4O4/c1-3-37-20-24(27-11-7-21(18-34)14-31(27)37)15-22-8-9-23(32(38)36-19-25-6-4-5-13-35-25)16-29(22)28-12-10-26(41-2)17-30(28)33(39)40/h4-14,16-17,20H,3,15,18-19,34H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyWWSJVDYLBBMZPA-UHFFFAOYSA-N
MW548.64 g/mol
LogP5.41
Rot. Bonds10

About 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid

2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (PubChem CID 11526807) has the molecular formula C33H32N4O4 and a molecular weight of 548.64 g/mol. Its IUPAC name is 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
PubChem CID11526807
Molecular FormulaC33H32N4O4
Molecular Weight548.64 g/mol
Exact Mass548.24
IUPAC Name2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
SMILESCCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(CN)cc21
InChIInChI=1S/C33H32N4O4/c1-3-37-20-24(27-11-7-21(18-34)14-31(27)37)15-22-8-9-23(32(38)36-19-25-6-4-5-13-35-25)16-29(22)28-12-10-26(41-2)17-30(28)33(39)40/h4-14,16-17,20H,3,15,18-19,34H2,1-2H3,(H,36,38)(H,39,40)
InChIKeyWWSJVDYLBBMZPA-UHFFFAOYSA-N
XLogP5.41
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.64
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid with MolForge

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Related Compounds

2-[2-[[1-ethyl-6-[(Z)-N'-hydroxycarbamimidoyl]indol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 87731772
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methylbenzoic acid
CID 11628107
2-[2-[(6-cyano-1-ethylindol-3-yl)methyl]-5-(1H-1,2,4-triazol-5-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 69202383
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methoxybenzoic acid
CID 11584348
3-bromo-4-[(6-cyano-1-ethylindol-3-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
CID 69202216
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenoxy]-5-methylbenzoic acid
CID 11664088
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-[(5-methylpyrazin-2-yl)methylcarbamoyl]phenyl]-5-methylbenzoic acid
CID 11555891
2-[2-[(6-carbamimidoyl-1-ethylindol-3-yl)methyl]-5-(propylcarbamoyl)phenyl]-5-methylbenzoic acid
CID 11533346
1-N-[2-(4-methoxyphenyl)ethyl]-3-N-(pyridin-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109054965
1-[(3-methoxyphenyl)methyl]-N-(pyridin-2-ylmethyl)benzotriazole-5-carboxamide
CID 53199623
2,5-dimethoxy-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]benzamide
CID 55783848
(1-ethyl-6-methoxyindol-3-yl)methanamine
CID 117122317

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The IUPAC name of 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid (CID 11526807) is 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is CCn1cc(Cc2ccc(C(=O)NCc3ccccn3)cc2-c2ccc(OC)cc2C(=O)O)c2ccc(CN)cc21.
What is the InChIKey of 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
The InChIKey is WWSJVDYLBBMZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N4O4/c1-3-37-20-24(27-11-7-21(18-34)14-31(27)37)15-22-8-9-23(32(38)36-19-25-6-4-5-13-35-25)16-29(22)28-12-10-26(41-2)17-30(28)33(39)40/h4-14,16-17,20H,3,15,18-19,34H2,1-2H3,(H,36,38)(H,39,40).
What are the key properties of 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid?
2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid has a molecular weight of 548.64 g/mol, XLogP of 5.41, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[6-(aminomethyl)-1-ethylindol-3-yl]methyl]-5-(pyridin-2-ylmethylcarbamoyl)phenyl]-5-methoxybenzoic acid is sourced from PubChem (CID 11526807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).