methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate

C27H25ClN2O5 — CID 123624805

IUPACmethyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccc3c(ccn3C)c2)c(Cl)cc1NC(=O)Cc1cccc(C(O)OC)c1
InChIInChI=1S/C27H25ClN2O5/c1-30-10-9-18-13-17(7-8-24(18)30)20-14-21(27(33)35-3)23(15-22(20)28)29-25(31)12-16-5-4-6-19(11-16)26(32)34-2/h4-11,13-15,26,32H,12H2,1-3H3,(H,29,31)
InChIKeyUVOOYEGUVQNPQI-UHFFFAOYSA-N
MW492.96 g/mol
LogP5.10
Rot. Bonds7

About methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate

methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate (PubChem CID 123624805) has the molecular formula C27H25ClN2O5 and a molecular weight of 492.96 g/mol. Its IUPAC name is methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate
PubChem CID123624805
Molecular FormulaC27H25ClN2O5
Molecular Weight492.96 g/mol
Exact Mass492.15
IUPAC Namemethyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate
SMILESCOC(=O)c1cc(-c2ccc3c(ccn3C)c2)c(Cl)cc1NC(=O)Cc1cccc(C(O)OC)c1
InChIInChI=1S/C27H25ClN2O5/c1-30-10-9-18-13-17(7-8-24(18)30)20-14-21(27(33)35-3)23(15-22(20)28)29-25(31)12-16-5-4-6-19(11-16)26(32)34-2/h4-11,13-15,26,32H,12H2,1-3H3,(H,29,31)
InChIKeyUVOOYEGUVQNPQI-UHFFFAOYSA-N
XLogP5.10
TPSA89.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.96
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate?
The IUPAC name of methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate (CID 123624805) is methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate?
The canonical SMILES for methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate is COC(=O)c1cc(-c2ccc3c(ccn3C)c2)c(Cl)cc1NC(=O)Cc1cccc(C(O)OC)c1.
What is the InChIKey of methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate?
The InChIKey is UVOOYEGUVQNPQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O5/c1-30-10-9-18-13-17(7-8-24(18)30)20-14-21(27(33)35-3)23(15-22(20)28)29-25(31)12-16-5-4-6-19(11-16)26(32)34-2/h4-11,13-15,26,32H,12H2,1-3H3,(H,29,31).
What are the key properties of methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate?
methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate has a molecular weight of 492.96 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[2-[3-[hydroxy(methoxy)methyl]phenyl]acetyl]amino]-5-(1-methylindol-5-yl)benzoate is sourced from PubChem (CID 123624805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).