1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid

C26H19ClN2O4 — CID 174188709

IUPAC1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3cc(OCc4ccccc4)c(OCc4ccccc4)cc32)c(Cl)n1
InChIInChI=1S/C26H19ClN2O4/c27-25-24-19(11-21(29-25)26(30)31)18-12-22(32-14-16-7-3-1-4-8-16)23(13-20(18)28-24)33-15-17-9-5-2-6-10-17/h1-13,28H,14-15H2,(H,30,31)
InChIKeyMFFFWLAXYWKYOS-UHFFFAOYSA-N
MW458.90 g/mol
LogP6.23
Rot. Bonds7

About 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid

1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid (PubChem CID 174188709) has the molecular formula C26H19ClN2O4 and a molecular weight of 458.90 g/mol. Its IUPAC name is 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
PubChem CID174188709
Molecular FormulaC26H19ClN2O4
Molecular Weight458.90 g/mol
Exact Mass458.10
IUPAC Name1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid
SMILESO=C(O)c1cc2c([nH]c3cc(OCc4ccccc4)c(OCc4ccccc4)cc32)c(Cl)n1
InChIInChI=1S/C26H19ClN2O4/c27-25-24-19(11-21(29-25)26(30)31)18-12-22(32-14-16-7-3-1-4-8-16)23(13-20(18)28-24)33-15-17-9-5-2-6-10-17/h1-13,28H,14-15H2,(H,30,31)
InChIKeyMFFFWLAXYWKYOS-UHFFFAOYSA-N
XLogP6.23
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.90
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

benzyl 1-chloro-6-fluoro-9H-pyrido[3,4-b]indole-3-carboxylate
CID 170776316
3,4-bis(phenylmethoxy)pyridine-2,6-dicarboxylic acid
CID 54512111
5,6-bis(phenylmethoxy)pyridine-2-carboxylic acid
CID 166479827
2,3,6,7,10,11-hexakis(phenylmethoxy)triphenylene
CID 11040205
1-chloro-4-hydroxy-7-phenylmethoxyisoquinoline-3-carboxylic acid
CID 18698130
6-bromo-1-(2-phenylacetyl)-9H-pyrido[3,4-b]indole-3-carboxylic acid
CID 10927695
6-(dimethylamino)-4-phenylmethoxyquinoline-2-carboxylic acid
CID 102152725
3,5-dihydroxy-2-phenylmethoxybenzoic acid
CID 118873136
6-chloro-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylic acid
CID 159161134
2-[1-hydroxy-4,5-bis(phenylmethoxy)pyridin-1-ium-2-yl]-1,3-oxazole-4-carboxylic acid
CID 140617274
6-methoxy-7-phenylmethoxy-1H-3,1-benzoxazine-2,4-dione
CID 11185633
methyl 6-hydroxy-4-phenylmethoxy-1H-indole-2-carboxylate
CID 72545836

Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The IUPAC name of 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid (CID 174188709) is 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid.
What is the SMILES notation for 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The canonical SMILES for 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid is O=C(O)c1cc2c([nH]c3cc(OCc4ccccc4)c(OCc4ccccc4)cc32)c(Cl)n1.
What is the InChIKey of 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
The InChIKey is MFFFWLAXYWKYOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O4/c27-25-24-19(11-21(29-25)26(30)31)18-12-22(32-14-16-7-3-1-4-8-16)23(13-20(18)28-24)33-15-17-9-5-2-6-10-17/h1-13,28H,14-15H2,(H,30,31).
What are the key properties of 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid?
1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid has a molecular weight of 458.90 g/mol, XLogP of 6.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,7-bis(phenylmethoxy)-9H-pyrido[3,4-b]indole-3-carboxylic acid is sourced from PubChem (CID 174188709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).