3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole

C24H22ClF6N3O2 — CID 18184287

IUPAC3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole
SMILESFC(F)(F)C1(C(F)(F)F)COc2c(cccc2N2CCN(CCc3c[nH]c4cc(Cl)ccc34)CC2)O1
InChIInChI=1S/C24H22ClF6N3O2/c25-16-4-5-17-15(13-32-18(17)12-16)6-7-33-8-10-34(11-9-33)19-2-1-3-20-21(19)35-14-22(36-20,23(26,27)28)24(29,30)31/h1-5,12-13,32H,6-11,14H2
InChIKeyBGAPRASTQCLMHP-UHFFFAOYSA-N
MW533.90 g/mol
LogP5.82
Rot. Bonds4

About 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole

3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole (PubChem CID 18184287) has the molecular formula C24H22ClF6N3O2 and a molecular weight of 533.90 g/mol. Its IUPAC name is 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole.

Molecular Properties

Compound Name3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole
PubChem CID18184287
Molecular FormulaC24H22ClF6N3O2
Molecular Weight533.90 g/mol
Exact Mass533.13
IUPAC Name3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole
SMILESFC(F)(F)C1(C(F)(F)F)COc2c(cccc2N2CCN(CCc3c[nH]c4cc(Cl)ccc34)CC2)O1
InChIInChI=1S/C24H22ClF6N3O2/c25-16-4-5-17-15(13-32-18(17)12-16)6-7-33-8-10-34(11-9-33)19-2-1-3-20-21(19)35-14-22(36-20,23(26,27)28)24(29,30)31/h1-5,12-13,32H,6-11,14H2
InChIKeyBGAPRASTQCLMHP-UHFFFAOYSA-N
XLogP5.82
TPSA40.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.90
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole with MolForge

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Launch Full Analysis

Related Compounds

5-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 18184313
6-chloro-3-[2-[4-(2,3-dihydro-1H-indol-4-yl)piperazin-1-yl]ethyl]-1H-indole
CID 22462261
4-[4-[2-(6-chloro-1H-indol-3-yl)ethyl]piperazin-1-yl]-6-fluoro-1H-indole
CID 22462300
1-[2-[1-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperidin-4-yl]ethyl]-6-chloroindole
CID 54082109
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-1H-indole-5-carbonitrile
CID 10407968
6-chloro-3-[3-[4-[2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)phenyl]piperazin-1-yl]propyl]-1H-indole
CID 10164181
3-[2-[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]ethyl]-5-fluoro-1H-indole;oxalic acid
CID 22725288
6-chloro-3-[2-[4-(2,2-dimethyl-3H-1-benzofuran-7-yl)piperidin-1-yl]ethyl]-1H-indole;oxalic acid
CID 18406967
5-chloro-3-(4-chlorobutyl)-1H-indole;5-chloro-3-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazin-1-yl]butyl]-1H-indole
CID 67856503
6-fluoro-3-[2-(4-methylpiperazin-1-yl)ethyl]-1H-indole
CID 144581327
5-chloro-3-(2-piperazin-1-ylethyl)-1H-indole
CID 82277469
8-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]-2,2-dimethyl-4H-1,4-benzoxazin-3-one
CID 11553516

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole?
The IUPAC name of 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole (CID 18184287) is 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole.
What is the SMILES notation for 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole?
The canonical SMILES for 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole is FC(F)(F)C1(C(F)(F)F)COc2c(cccc2N2CCN(CCc3c[nH]c4cc(Cl)ccc34)CC2)O1.
What is the InChIKey of 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole?
The InChIKey is BGAPRASTQCLMHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF6N3O2/c25-16-4-5-17-15(13-32-18(17)12-16)6-7-33-8-10-34(11-9-33)19-2-1-3-20-21(19)35-14-22(36-20,23(26,27)28)24(29,30)31/h1-5,12-13,32H,6-11,14H2.
What are the key properties of 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole?
3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole has a molecular weight of 533.90 g/mol, XLogP of 5.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[2,2-bis(trifluoromethyl)-3H-1,4-benzodioxin-5-yl]piperazin-1-yl]ethyl]-6-chloro-1H-indole is sourced from PubChem (CID 18184287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).