2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C20H16Cl2N2O3 — CID 11545863

IUPAC2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccc(Cl)cc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H16Cl2N2O3/c21-13-3-1-2-12(8-13)20(27)23-7-6-17-16(10-23)15-5-4-14(22)9-18(15)24(17)11-19(25)26/h1-5,8-9H,6-7,10-11H2,(H,25,26)
InChIKeyJPMAZRGWRBSZGD-UHFFFAOYSA-N
MW403.27 g/mol
LogP4.23
Rot. Bonds3

About 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11545863) has the molecular formula C20H16Cl2N2O3 and a molecular weight of 403.27 g/mol. Its IUPAC name is 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11545863
Molecular FormulaC20H16Cl2N2O3
Molecular Weight403.27 g/mol
Exact Mass402.05
IUPAC Name2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccc(Cl)cc31)CN(C(=O)c1cccc(Cl)c1)CC2
InChIInChI=1S/C20H16Cl2N2O3/c21-13-3-1-2-12(8-13)20(27)23-7-6-17-16(10-23)15-5-4-14(22)9-18(15)24(17)11-19(25)26/h1-5,8-9H,6-7,10-11H2,(H,25,26)
InChIKeyJPMAZRGWRBSZGD-UHFFFAOYSA-N
XLogP4.23
TPSA62.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.27
LogP ≤ 54.23
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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Related Compounds

2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 69161709
2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11717557
(3-chlorophenyl)-(1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridin-5-yl)methanone
CID 112535736
2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226557
(4-chlorophenyl)-(5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-2-yl)methanone
CID 113089107
7-(3-chlorobenzoyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carboxylic acid
CID 110476741
1-(6-benzyl-9-methyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl)ethanone;(3-chlorophenyl)-[6-[(3-methoxyphenyl)methyl]-1,3,4,5-tetrahydroazepino[4,3-b]indol-2-yl]methanone
CID 159857118
(3-chlorophenyl)-[1-methyl-3-(3-phenyl-1,2,4-oxadiazol-5-yl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]methanone
CID 53018490
2-[1-(3-chlorobenzoyl)azetidin-3-yl]acetic acid
CID 64603115
2-[2-[[1-(3-chlorobenzoyl)piperidin-3-yl]methylsulfanyl]benzimidazol-1-yl]acetic acid
CID 11633638
(5-chloro-8,13,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1,3,5,7,9,11(16)-hexaen-13-yl)-phenylmethanone
CID 19102708

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11545863) is 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is O=C(O)Cn1c2c(c3ccc(Cl)cc31)CN(C(=O)c1cccc(Cl)c1)CC2.
What is the InChIKey of 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is JPMAZRGWRBSZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O3/c21-13-3-1-2-12(8-13)20(27)23-7-6-17-16(10-23)15-5-4-14(22)9-18(15)24(17)11-19(25)26/h1-5,8-9H,6-7,10-11H2,(H,25,26).
What are the key properties of 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 403.27 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11545863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).