2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C24H19ClN2O3 — CID 68505327

IUPAC2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIInChI=1S/C24H19ClN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
InChIKeyULKXLZPONKIBOQ-UHFFFAOYSA-N
MW418.88 g/mol
LogP4.73
Rot. Bonds3

About 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 68505327) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID68505327
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1cccc3ccccc13)CC2
InChIInChI=1S/C24H19ClN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29)
InChIKeyULKXLZPONKIBOQ-UHFFFAOYSA-N
XLogP4.73
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.88
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 68505327) is 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3cc(Cl)ccc31)CN(C(=O)c1cccc3ccccc13)CC2.
What is the InChIKey of 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is ULKXLZPONKIBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c25-16-8-9-21-19(12-16)20-13-26(11-10-22(20)27(21)14-23(28)29)24(30)18-7-3-5-15-4-1-2-6-17(15)18/h1-9,12H,10-11,13-14H2,(H,28,29).
What are the key properties of 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 418.88 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-(naphthalene-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 68505327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).