6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid

C27H31ClN2O5 — CID 18406967

IUPAC6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid
SMILESCC1(C)Cc2cccc(C3CCN(CCc4c[nH]c5cc(Cl)ccc45)CC3)c2O1.O=C(O)C(=O)O
InChIInChI=1S/C25H29ClN2O.C2H2O4/c1-25(2)15-18-4-3-5-22(24(18)29-25)17-8-11-28(12-9-17)13-10-19-16-27-23-14-20(26)6-7-21(19)23;3-1(4)2(5)6/h3-7,14,16-17,27H,8-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWMJWBGVCVMFHTJ-UHFFFAOYSA-N
MW499.01 g/mol
LogP5.11
Rot. Bonds4

About 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid

6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid (PubChem CID 18406967) has the molecular formula C27H31ClN2O5 and a molecular weight of 499.01 g/mol. Its IUPAC name is 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid.

Molecular Properties

Compound Name6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid
PubChem CID18406967
Molecular FormulaC27H31ClN2O5
Molecular Weight499.01 g/mol
Exact Mass498.19
IUPAC Name6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid
SMILESCC1(C)Cc2cccc(C3CCN(CCc4c[nH]c5cc(Cl)ccc45)CC3)c2O1.O=C(O)C(=O)O
InChIInChI=1S/C25H29ClN2O.C2H2O4/c1-25(2)15-18-4-3-5-22(24(18)29-25)17-8-11-28(12-9-17)13-10-19-16-27-23-14-20(26)6-7-21(19)23;3-1(4)2(5)6/h3-7,14,16-17,27H,8-13,15H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyWMJWBGVCVMFHTJ-UHFFFAOYSA-N
XLogP5.11
TPSA102.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.01
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-10-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-[1,4,2]dioxazino[2,3-a]indole-2,3-dione
CID 139966427
7-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one
CID 135853204
5-chloro-2-[1-[2-(6-chloro-1H-indol-3-yl)ethyl]piperidin-4-yl]-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 135853248
3-[3-[2-[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-1-methyl-1-phenylurea
CID 22714401
6-chloro-3-[1-[(4-propan-2-yloxy-2,3-dihydro-1H-inden-2-yl)methyl]piperidin-4-yl]-1H-indole;oxalic acid
CID 18545828
5-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 18184313
2-(6-chloro-1H-indol-3-yl)-1-(4-methylpiperazin-1-yl)ethanone
CID 110849782
[4-(6-chloro-1H-indol-3-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174813867
3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole
CID 18184287
3-[2-[4-(3-chlorophenoxy)piperidin-1-yl]ethyl]-1H-indole
CID 21428727
6-chloro-3-[2-[4-(2,3-dihydro-1H-indol-4-yl)piperazin-1-yl]ethyl]-1H-indole
CID 22462261
5-chloro-2-[1-[2-[2-(3-hydroxyphenyl)-1,4-oxazin-4-yl]ethyl]piperidin-4-yl]-N-[2-(1H-indol-3-yl)ethyl]benzamide
CID 90749919

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid?
The IUPAC name of 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid (CID 18406967) is 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid.
What is the SMILES notation for 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid?
The canonical SMILES for 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid is CC1(C)Cc2cccc(C3CCN(CCc4c[nH]c5cc(Cl)ccc45)CC3)c2O1.O=C(O)C(=O)O.
What is the InChIKey of 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid?
The InChIKey is WMJWBGVCVMFHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O.C2H2O4/c1-25(2)15-18-4-3-5-22(24(18)29-25)17-8-11-28(12-9-17)13-10-19-16-27-23-14-20(26)6-7-21(19)23;3-1(4)2(5)6/h3-7,14,16-17,27H,8-13,15H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid?
6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid has a molecular weight of 499.01 g/mol, XLogP of 5.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid is sourced from PubChem (CID 18406967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).