2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid

C32H35N3O5 — CID 14753053

IUPAC2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid
SMILESCCCCC(CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3OC)c2c1
InChIInChI=1S/C32H35N3O5/c1-4-6-9-21(5-2)30(36)33-25-15-14-22-16-17-35(28(22)19-25)20-24-13-12-23(18-29(24)40-3)31(37)34-27-11-8-7-10-26(27)32(38)39/h7-8,10-19,21H,4-6,9,20H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyDDGGAPZDAJSHIS-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.80
Rot. Bonds12

About 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid

2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid (PubChem CID 14753053) has the molecular formula C32H35N3O5 and a molecular weight of 541.65 g/mol. Its IUPAC name is 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid
PubChem CID14753053
Molecular FormulaC32H35N3O5
Molecular Weight541.65 g/mol
Exact Mass541.26
IUPAC Name2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid
SMILESCCCCC(CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3OC)c2c1
InChIInChI=1S/C32H35N3O5/c1-4-6-9-21(5-2)30(36)33-25-15-14-22-16-17-35(28(22)19-25)20-24-13-12-23(18-29(24)40-3)31(37)34-27-11-8-7-10-26(27)32(38)39/h7-8,10-19,21H,4-6,9,20H2,1-3H3,(H,33,36)(H,34,37)(H,38,39)
InChIKeyDDGGAPZDAJSHIS-UHFFFAOYSA-N
XLogP6.80
TPSA109.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 7345532
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CID 14626842
CID 14626842
CID 14753014
CID 14753014
CID 14753021
CID 14753021
CID 14753022
CID 14753022
CID 15013740
CID 15013740
CID 15013741
CID 15013741
CID 123387804
CID 123387804
CID 11464013
CID 11464013
CID 15013729
CID 15013729
CID 15013736
CID 15013736

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid?
The IUPAC name of 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid (CID 14753053) is 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid.
What is the SMILES notation for 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid?
The canonical SMILES for 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid is CCCCC(CC)C(=O)Nc1ccc2ccn(Cc3ccc(C(=O)Nc4ccccc4C(=O)O)cc3OC)c2c1.
What is the InChIKey of 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid?
The InChIKey is DDGGAPZDAJSHIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N3O5/c1-4-6-9-21(5-2)30(36)33-25-15-14-22-16-17-35(28(22)19-25)20-24-13-12-23(18-29(24)40-3)31(37)34-27-11-8-7-10-26(27)32(38)39/h7-8,10-19,21H,4-6,9,20H2,1-3H3,(H,33,36)(H,34,37)(H,38,39).
What are the key properties of 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid?
2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid has a molecular weight of 541.65 g/mol, XLogP of 6.80, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[6-(2-ethylhexanoylamino)indol-1-yl]methyl]-3-methoxybenzoyl]amino]benzoic acid is sourced from PubChem (CID 14753053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).