methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate

C16H13ClN2O2 — CID 90152576

IUPACmethyl 5-chloro-2-(1H-indol-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Nc1cccc2[nH]ccc12
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)12-9-10(17)5-6-15(12)19-14-4-2-3-13-11(14)7-8-18-13/h2-9,18-19H,1H3
InChIKeyXIWKNXPAPHUHKA-UHFFFAOYSA-N
MW300.75 g/mol
LogP4.35
Rot. Bonds3

About methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate

methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate (PubChem CID 90152576) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(1H-indol-4-ylamino)benzoate
PubChem CID90152576
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Namemethyl 5-chloro-2-(1H-indol-4-ylamino)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1Nc1cccc2[nH]ccc12
InChIInChI=1S/C16H13ClN2O2/c1-21-16(20)12-9-10(17)5-6-15(12)19-14-4-2-3-13-11(14)7-8-18-13/h2-9,18-19H,1H3
InChIKeyXIWKNXPAPHUHKA-UHFFFAOYSA-N
XLogP4.35
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-chloro-2-(1H-indol-4-ylmethyl)benzoate
CID 161242835
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methyl 2-amino-3-(4-chloro-2-fluoroanilino)benzoate
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methyl 5-chloro-2-(1H-imidazol-5-ylmethylamino)benzoate
CID 62761924
methyl 2-amino-3-(2-bromo-4-chloroanilino)benzoate
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4-chloro-2-methoxycarbonyl-1-(sulfinoamino)benzene
CID 71212919
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 5-amino-2-(2-bromo-4-chloroanilino)benzoate
CID 81274517
methyl 5-chloro-2-(sulfamoylamino)benzoate
CID 112573330
methyl 5-amino-2-(2-chloroanilino)benzoate
CID 61305288
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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate?
The IUPAC name of methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate (CID 90152576) is methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate?
The canonical SMILES for methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate is COC(=O)c1cc(Cl)ccc1Nc1cccc2[nH]ccc12.
What is the InChIKey of methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate?
The InChIKey is XIWKNXPAPHUHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-21-16(20)12-9-10(17)5-6-15(12)19-14-4-2-3-13-11(14)7-8-18-13/h2-9,18-19H,1H3.
What are the key properties of methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate?
methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate has a molecular weight of 300.75 g/mol, XLogP of 4.35, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(1H-indol-4-ylamino)benzoate is sourced from PubChem (CID 90152576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).