4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline

C72H85ClFN9 — CID 157071000

IUPAC4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
SMILESCCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(Cl)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(F)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccccc1)n2CC
InChIInChI=1S/C24H28ClN3.C24H28FN3.C24H29N3/c2*1-4-27(5-2)18-19-9-7-11-24-23(19)17-22(28(24)6-3)10-8-16-26-21-14-12-20(25)13-15-21;1-4-26(5-2)19-20-12-10-16-24-23(20)18-22(27(24)6-3)15-11-17-25-21-13-8-7-9-14-21/h2*7,9,11-15,17,26H,4-6,16,18H2,1-3H3;7-10,12-14,16,18,25H,4-6,17,19H2,1-3H3
InChIKeyACKUHYQVGDCYIN-UHFFFAOYSA-N
MW1130.99 g/mol
LogP15.69
Rot. Bonds21

About 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline

4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline (PubChem CID 157071000) has the molecular formula C72H85ClFN9 and a molecular weight of 1130.99 g/mol. Its IUPAC name is 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline.

Molecular Properties

Compound Name4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
PubChem CID157071000
Molecular FormulaC72H85ClFN9
Molecular Weight1130.99 g/mol
Exact Mass1129.66
IUPAC Name4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
SMILESCCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(Cl)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(F)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccccc1)n2CC
InChIInChI=1S/C24H28ClN3.C24H28FN3.C24H29N3/c2*1-4-27(5-2)18-19-9-7-11-24-23(19)17-22(28(24)6-3)10-8-16-26-21-14-12-20(25)13-15-21;1-4-26(5-2)19-20-12-10-16-24-23(20)18-22(27(24)6-3)15-11-17-25-21-13-8-7-9-14-21/h2*7,9,11-15,17,26H,4-6,16,18H2,1-3H3;7-10,12-14,16,18,25H,4-6,17,19H2,1-3H3
InChIKeyACKUHYQVGDCYIN-UHFFFAOYSA-N
XLogP15.69
TPSA60.60 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001130.99
LogP ≤ 515.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline with MolForge

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Related Compounds

3-(5-chloro-1H-indol-3-yl)-2-(5-fluoro-1H-indol-3-yl)-4-(1H-indol-4-yl)-1-methylindole
CID 141368888
1-(5-chloro-1H-indol-3-yl)-N,N-dimethyl-1-(4-methylphenyl)methanamine;1-(5-chloro-1H-indol-3-yl)-N,N-dimethyl-1-[2-(trifluoromethyl)phenyl]methanamine;N,N-dimethyl-1-(2-methyl-1H-indol-3-yl)-1-(4-methylphenyl)methanamine
CID 161480055
5,11-Dibutyl-6,12-bis(3-chloro-5-fluorophenyl)indolo[3,2-b]carbazole
CID 164124483
4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline
CID 175826801
3-[(E,1E)-3-[(3E)-3-[3,3-bis(1-ethyl-2-phenylindol-3-yl)prop-2-enylidene]-2-chlorocyclohexen-1-yl]-1-(3-ethyl-2-phenylinden-1-ylidene)prop-2-enyl]-1-ethyl-2-phenylindole
CID 59891723
3-Chloro-6-[(6-chloro-9-ethylcarbazol-3-yl)-(9-ethylcarbazol-3-yl)methyl]-9-ethylcarbazole
CID 67279204
3,6-Di(carbazol-9-yl)-9-(4-chlorophenyl)carbazole
CID 67989648
1-N,4-N-bis(9-benzylcarbazol-3-yl)-4-N-[4-(N-(9-benzylcarbazol-3-yl)anilino)phenyl]-1-N-deuteriobenzene-1,4-diamine
CID 122607208
2-[6-[[3-(2-Aminoethyl)-1-benzylindol-2-yl]methyl]-1-[(2-chlorophenyl)methyl]-2-methylindol-3-yl]ethanamine
CID 130197386
1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 130338001
4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline
CID 130338116
4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline
CID 130338389

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?
The IUPAC name of 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline (CID 157071000) is 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline.
What is the SMILES notation for 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?
The canonical SMILES for 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline is CCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(Cl)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccc(F)cc1)n2CC.CCN(CC)Cc1cccc2c1cc(C#CCNc1ccccc1)n2CC.
What is the InChIKey of 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?
The InChIKey is ACKUHYQVGDCYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3.C24H28FN3.C24H29N3/c2*1-4-27(5-2)18-19-9-7-11-24-23(19)17-22(28(24)6-3)10-8-16-26-21-14-12-20(25)13-15-21;1-4-26(5-2)19-20-12-10-16-24-23(20)18-22(27(24)6-3)15-11-17-25-21-13-8-7-9-14-21/h2*7,9,11-15,17,26H,4-6,16,18H2,1-3H3;7-10,12-14,16,18,25H,4-6,17,19H2,1-3H3.
What are the key properties of 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline?
4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline has a molecular weight of 1130.99 g/mol, XLogP of 15.69, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]aniline;N-[3-[4-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline is sourced from PubChem (CID 157071000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).