2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid

C18H17ClN2O3 — CID 168637384

IUPAC2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3[nH]ccc23)cc1NCC(O)CCl
InChIInChI=1S/C18H17ClN2O3/c19-9-12(22)10-21-17-8-11(4-5-15(17)18(23)24)13-2-1-3-16-14(13)6-7-20-16/h1-8,12,20-22H,9-10H2,(H,23,24)
InChIKeyVWOFRLZVRVIPGT-UHFFFAOYSA-N
MW344.80 g/mol
LogP3.54
Rot. Bonds6

About 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid

2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid (PubChem CID 168637384) has the molecular formula C18H17ClN2O3 and a molecular weight of 344.80 g/mol. Its IUPAC name is 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid.

Molecular Properties

Compound Name2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid
PubChem CID168637384
Molecular FormulaC18H17ClN2O3
Molecular Weight344.80 g/mol
Exact Mass344.09
IUPAC Name2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2cccc3[nH]ccc23)cc1NCC(O)CCl
InChIInChI=1S/C18H17ClN2O3/c19-9-12(22)10-21-17-8-11(4-5-15(17)18(23)24)13-2-1-3-16-14(13)6-7-20-16/h1-8,12,20-22H,9-10H2,(H,23,24)
InChIKeyVWOFRLZVRVIPGT-UHFFFAOYSA-N
XLogP3.54
TPSA85.35 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid?
The IUPAC name of 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid (CID 168637384) is 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid.
What is the SMILES notation for 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid?
The canonical SMILES for 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid is O=C(O)c1ccc(-c2cccc3[nH]ccc23)cc1NCC(O)CCl.
What is the InChIKey of 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid?
The InChIKey is VWOFRLZVRVIPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O3/c19-9-12(22)10-21-17-8-11(4-5-15(17)18(23)24)13-2-1-3-16-14(13)6-7-20-16/h1-8,12,20-22H,9-10H2,(H,23,24).
What are the key properties of 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid?
2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid has a molecular weight of 344.80 g/mol, XLogP of 3.54, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-2-hydroxypropyl)amino]-4-(1H-indol-4-yl)benzoic acid is sourced from PubChem (CID 168637384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).