1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine

C27H33ClN4 — CID 130338001

IUPAC1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCC(N(C)C)CC3)cccc21
InChIInChI=1S/C27H33ClN4/c1-4-32-25(8-6-16-29-23-12-10-22(28)11-13-23)19-26-21(7-5-9-27(26)32)20-31-17-14-24(15-18-31)30(2)3/h5,7,9-13,19,24,29H,4,14-18,20H2,1-3H3
InChIKeyRGSWSPGAMOCDAJ-UHFFFAOYSA-N
MW449.04 g/mol
LogP5.30
Rot. Bonds6

About 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine

1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine (PubChem CID 130338001) has the molecular formula C27H33ClN4 and a molecular weight of 449.04 g/mol. Its IUPAC name is 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine.

Molecular Properties

Compound Name1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
PubChem CID130338001
Molecular FormulaC27H33ClN4
Molecular Weight449.04 g/mol
Exact Mass448.24
IUPAC Name1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
SMILESCCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCC(N(C)C)CC3)cccc21
InChIInChI=1S/C27H33ClN4/c1-4-32-25(8-6-16-29-23-12-10-22(28)11-13-23)19-26-21(7-5-9-27(26)32)20-31-17-14-24(15-18-31)30(2)3/h5,7,9-13,19,24,29H,4,14-18,20H2,1-3H3
InChIKeyRGSWSPGAMOCDAJ-UHFFFAOYSA-N
XLogP5.30
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.04
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Rimcazole
CID 53389
Rimcazole dihydrochloride
CID 53388
5-Chloro-1-(4-fluorophenyl)-3-(piperidin-4-yl)-1H-indole
CID 9862272
8-chloro-1H,2H,3H,4H-pyrazino[1,2-a]indole
CID 14595512
8-chloro-2-methyl-1H,2H,3H,4H,5H-pyrido(4,3-b)indole
CID 19615
3-[[4-(4-chlorophenyl)piperazin-1-yl]methyl]-1H-indole
CID 511482
6-chloro-1-(3-methylphenyl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 4312383
3-[[4-(5-chloro-1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-N,N-dimethylaniline
CID 9885485
5-Chloro-1,2-dimethyl-3-(1,2,3,6-tetrahydropyridin-4-yl)indole
CID 21512050
5-chloro-2-methyl-3-(1-(naphthalen-1-ylmethyl)piperidin-4-yl)-1H-indole
CID 44413423
6-chloro-1-phenyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
CID 57888414
5-chloro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-phenyl-1H-indole
CID 10711404

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The IUPAC name of 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine (CID 130338001) is 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine.
What is the SMILES notation for 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The canonical SMILES for 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine is CCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCC(N(C)C)CC3)cccc21.
What is the InChIKey of 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine?
The InChIKey is RGSWSPGAMOCDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4/c1-4-32-25(8-6-16-29-23-12-10-22(28)11-13-23)19-26-21(7-5-9-27(26)32)20-31-17-14-24(15-18-31)30(2)3/h5,7,9-13,19,24,29H,4,14-18,20H2,1-3H3.
What are the key properties of 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine?
1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine has a molecular weight of 449.04 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(4-chloroanilino)prop-1-ynyl]-1-ethylindol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine is sourced from PubChem (CID 130338001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).