2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid

C27H25FN2O5 — CID 110076958

IUPAC2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1cccc(F)c1
InChIInChI=1S/C27H25FN2O5/c1-34-24-11-5-9-22(27(32)33)26(24)35-17-25(31)30(16-18-6-4-7-20(28)14-18)13-12-19-15-29-23-10-3-2-8-21(19)23/h2-11,14-15,29H,12-13,16-17H2,1H3,(H,32,33)
InChIKeyPOHYFXIIYPWBPM-UHFFFAOYSA-N
MW476.50 g/mol
LogP4.66
Rot. Bonds10

About 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid

2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid (PubChem CID 110076958) has the molecular formula C27H25FN2O5 and a molecular weight of 476.50 g/mol. Its IUPAC name is 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid
PubChem CID110076958
Molecular FormulaC27H25FN2O5
Molecular Weight476.50 g/mol
Exact Mass476.17
IUPAC Name2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1cccc(F)c1
InChIInChI=1S/C27H25FN2O5/c1-34-24-11-5-9-22(27(32)33)26(24)35-17-25(31)30(16-18-6-4-7-20(28)14-18)13-12-19-15-29-23-10-3-2-8-21(19)23/h2-11,14-15,29H,12-13,16-17H2,1H3,(H,32,33)
InChIKeyPOHYFXIIYPWBPM-UHFFFAOYSA-N
XLogP4.66
TPSA91.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-[(3,4-dimethoxyphenyl)methyl-[2-(4-fluorophenyl)ethyl]amino]-2-oxoethoxy]-3-fluorobenzoic acid
CID 110077023
3-bromo-2-[2-[1H-indol-3-ylmethyl-[(2-methoxyphenyl)methyl]amino]-2-oxoethoxy]benzoic acid
CID 110160995
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]-2-methoxybenzamide
CID 42777762
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,4-dimethoxy-N-(3-methoxypropyl)benzamide
CID 5060614
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,6-dimethoxy-N-propan-2-ylbenzamide
CID 5055164
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)naphthalene-1-carboxamide
CID 4171560
N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methoxyacetyl)-(2-methoxyethyl)amino]acetamide
CID 42772522
N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-2-methylbenzamide
CID 4251261
3-fluoro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-propylbenzamide
CID 5046594
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,4-dimethoxy-N-(2-phenylethyl)benzamide
CID 42777881
N-[2-[(3,4-dimethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-methoxy-N-(2-methylpropyl)benzamide
CID 42772006
N-[2-[(4-ethoxyphenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-N-[(4-fluorophenyl)methyl]naphthalene-1-carboxamide
CID 42777758

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid?
The IUPAC name of 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid (CID 110076958) is 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1OCC(=O)N(CCc1c[nH]c2ccccc12)Cc1cccc(F)c1.
What is the InChIKey of 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid?
The InChIKey is POHYFXIIYPWBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O5/c1-34-24-11-5-9-22(27(32)33)26(24)35-17-25(31)30(16-18-6-4-7-20(28)14-18)13-12-19-15-29-23-10-3-2-8-21(19)23/h2-11,14-15,29H,12-13,16-17H2,1H3,(H,32,33).
What are the key properties of 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid?
2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid has a molecular weight of 476.50 g/mol, XLogP of 4.66, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 110076958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).