N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline

C23H26N2 — CID 158331103

IUPACN-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline
SMILESCCCCc1ccc2c(c1)cc(C#CCNc1ccccc1)n2CC
InChIInChI=1S/C23H26N2/c1-3-5-10-19-14-15-23-20(17-19)18-22(25(23)4-2)13-9-16-24-21-11-7-6-8-12-21/h6-8,11-12,14-15,17-18,24H,3-5,10,16H2,1-2H3
InChIKeyOCQZWLRGBCMPIN-UHFFFAOYSA-N
MW330.47 g/mol
LogP5.47
Rot. Bonds6

About N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline

N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline (PubChem CID 158331103) has the molecular formula C23H26N2 and a molecular weight of 330.47 g/mol. Its IUPAC name is N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline.

Molecular Properties

Compound NameN-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline
PubChem CID158331103
Molecular FormulaC23H26N2
Molecular Weight330.47 g/mol
Exact Mass330.21
IUPAC NameN-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline
SMILESCCCCc1ccc2c(c1)cc(C#CCNc1ccccc1)n2CC
InChIInChI=1S/C23H26N2/c1-3-5-10-19-14-15-23-20(17-19)18-22(25(23)4-2)13-9-16-24-21-11-7-6-8-12-21/h6-8,11-12,14-15,17-18,24H,3-5,10,16H2,1-2H3
InChIKeyOCQZWLRGBCMPIN-UHFFFAOYSA-N
XLogP5.47
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.47
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline
CID 145356300
N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline
CID 130353013
N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]-4-fluoroaniline
CID 130353026
N-[[2-(3-anilinoprop-1-ynyl)-1-ethylindol-5-yl]methyl]-2-[4-[[1-ethyl-2-[3-(4-fluoroanilino)prop-1-ynyl]indol-5-yl]methylamino]oxan-2-yl]-1-methylpiperidin-4-amine
CID 155459137
N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
CID 170380977
4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline
CID 175826801
N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine
CID 176572735
1-[3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-ynyl]-3-phenylurea
CID 130337882
6-tert-butyl-N-[3-[1-ethyl-5-[2-(1-methylsulfonylpiperidin-4-yl)ethyl]indol-2-yl]prop-2-ynyl]pyridin-3-amine
CID 148852990
5-butyl-1-phenylindole
CID 162411237
2-but-1-ynyl-1-ethyl-5-(iodomethyl)indole;ethane;1-fluoro-4-methylbenzene
CID 176572716
1-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 130338222

Frequently Asked Questions

What is the IUPAC name of N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline?
The IUPAC name of N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline (CID 158331103) is N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline.
What is the SMILES notation for N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline?
The canonical SMILES for N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline is CCCCc1ccc2c(c1)cc(C#CCNc1ccccc1)n2CC.
What is the InChIKey of N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline?
The InChIKey is OCQZWLRGBCMPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2/c1-3-5-10-19-14-15-23-20(17-19)18-22(25(23)4-2)13-9-16-24-21-11-7-6-8-12-21/h6-8,11-12,14-15,17-18,24H,3-5,10,16H2,1-2H3.
What are the key properties of N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline?
N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline has a molecular weight of 330.47 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline is sourced from PubChem (CID 158331103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).