4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline

C25H29ClN4 — CID 130338389

IUPAC4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline
SMILESCCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCN(C)CC3)cccc21
InChIInChI=1S/C25H29ClN4/c1-3-30-23(7-5-13-27-22-11-9-21(26)10-12-22)18-24-20(6-4-8-25(24)30)19-29-16-14-28(2)15-17-29/h4,6,8-12,18,27H,3,13-17,19H2,1-2H3
InChIKeyUKKHOKAPLFRHBT-UHFFFAOYSA-N
MW420.99 g/mol
LogP4.53
Rot. Bonds5

About 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline

4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline (PubChem CID 130338389) has the molecular formula C25H29ClN4 and a molecular weight of 420.99 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline
PubChem CID130338389
Molecular FormulaC25H29ClN4
Molecular Weight420.99 g/mol
Exact Mass420.21
IUPAC Name4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline
SMILESCCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCN(C)CC3)cccc21
InChIInChI=1S/C25H29ClN4/c1-3-30-23(7-5-13-27-22-11-9-21(26)10-12-22)18-24-20(6-4-8-25(24)30)19-29-16-14-28(2)15-17-29/h4,6,8-12,18,27H,3,13-17,19H2,1-2H3
InChIKeyUKKHOKAPLFRHBT-UHFFFAOYSA-N
XLogP4.53
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.99
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline?
The IUPAC name of 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline (CID 130338389) is 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline.
What is the SMILES notation for 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline?
The canonical SMILES for 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline is CCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCN(C)CC3)cccc21.
What is the InChIKey of 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline?
The InChIKey is UKKHOKAPLFRHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN4/c1-3-30-23(7-5-13-27-22-11-9-21(26)10-12-22)18-24-20(6-4-8-25(24)30)19-29-16-14-28(2)15-17-29/h4,6,8-12,18,27H,3,13-17,19H2,1-2H3.
What are the key properties of 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline?
4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline has a molecular weight of 420.99 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-[1-ethyl-4-[(4-methylpiperazin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline is sourced from PubChem (CID 130338389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).