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

C29H35ClN4 — CID 130338116

IUPAC4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline
SMILESCCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCC(N4CCCC4)CC3)cccc21
InChIInChI=1S/C29H35ClN4/c1-2-34-27(8-6-16-31-25-12-10-24(30)11-13-25)21-28-23(7-5-9-29(28)34)22-32-19-14-26(15-20-32)33-17-3-4-18-33/h5,7,9-13,21,26,31H,2-4,14-20,22H2,1H3
InChIKeyDRSOGFKKFKEPFY-UHFFFAOYSA-N
MW475.08 g/mol
LogP5.84
Rot. Bonds6

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

4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline (PubChem CID 130338116) has the molecular formula C29H35ClN4 and a molecular weight of 475.08 g/mol. Its IUPAC name is 4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline.

Molecular Properties

Compound Name4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline
PubChem CID130338116
Molecular FormulaC29H35ClN4
Molecular Weight475.08 g/mol
Exact Mass474.26
IUPAC Name4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline
SMILESCCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCC(N4CCCC4)CC3)cccc21
InChIInChI=1S/C29H35ClN4/c1-2-34-27(8-6-16-31-25-12-10-24(30)11-13-25)21-28-23(7-5-9-29(28)34)22-32-19-14-26(15-20-32)33-17-3-4-18-33/h5,7,9-13,21,26,31H,2-4,14-20,22H2,1H3
InChIKeyDRSOGFKKFKEPFY-UHFFFAOYSA-N
XLogP5.84
TPSA23.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.08
LogP ≤ 55.84
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-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline?
The IUPAC name of 4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline (CID 130338116) is 4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline.
What is the SMILES notation for 4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline?
The canonical SMILES for 4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline is CCn1c(C#CCNc2ccc(Cl)cc2)cc2c(CN3CCC(N4CCCC4)CC3)cccc21.
What is the InChIKey of 4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline?
The InChIKey is DRSOGFKKFKEPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35ClN4/c1-2-34-27(8-6-16-31-25-12-10-24(30)11-13-25)21-28-23(7-5-9-29(28)34)22-32-19-14-26(15-20-32)33-17-3-4-18-33/h5,7,9-13,21,26,31H,2-4,14-20,22H2,1H3.
What are the key properties of 4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline?
4-chloro-N-[3-[1-ethyl-4-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline has a molecular weight of 475.08 g/mol, XLogP of 5.84, 6 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-pyrrolidin-1-ylpiperidin-1-yl)methyl]indol-2-yl]prop-2-ynyl]aniline is sourced from PubChem (CID 130338116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).