N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline

C25H31N3 — CID 145356300

IUPACN-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline
SMILESCCCC(C)NCc1ccc2c(c1)cc(C#CCNc1ccccc1)n2CC
InChIInChI=1S/C25H31N3/c1-4-10-20(3)27-19-21-14-15-25-22(17-21)18-24(28(25)5-2)13-9-16-26-23-11-7-6-8-12-23/h6-8,11-12,14-15,17-18,20,26-27H,4-5,10,16,19H2,1-3H3
InChIKeyWCQHOHFPZGZOTC-UHFFFAOYSA-N
MW373.54 g/mol
LogP5.40
Rot. Bonds8

About N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline

N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline (PubChem CID 145356300) has the molecular formula C25H31N3 and a molecular weight of 373.54 g/mol. Its IUPAC name is N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline.

Molecular Properties

Compound NameN-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline
PubChem CID145356300
Molecular FormulaC25H31N3
Molecular Weight373.54 g/mol
Exact Mass373.25
IUPAC NameN-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline
SMILESCCCC(C)NCc1ccc2c(c1)cc(C#CCNc1ccccc1)n2CC
InChIInChI=1S/C25H31N3/c1-4-10-20(3)27-19-21-14-15-25-22(17-21)18-24(28(25)5-2)13-9-16-26-23-11-7-6-8-12-23/h6-8,11-12,14-15,17-18,20,26-27H,4-5,10,16,19H2,1-3H3
InChIKeyWCQHOHFPZGZOTC-UHFFFAOYSA-N
XLogP5.40
TPSA28.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.54
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(5-butyl-1-ethylindol-2-yl)prop-2-ynyl]aniline
CID 158331103
N-[3-[1-ethyl-5-(methylaminomethyl)indol-2-yl]prop-2-ynyl]-4-methylaniline
CID 130353013
N-[3-[1-ethyl-5-[(pentan-3-ylamino)methyl]indol-2-yl]prop-2-ynyl]-2-methylpyridin-4-amine
CID 170380977
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
4-chloro-N-[3-(1-ethylindol-2-yl)prop-2-ynyl]-3-fluoroaniline
CID 175826801
3-[1-ethyl-5-[[(1-methylpiperidin-4-yl)amino]methyl]indol-2-yl]prop-2-yn-1-ol
CID 130338195
N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine
CID 176572735
(1S)-N-[[9-ethyl-6-[[[(1S)-1-phenylethyl]amino]methyl]carbazol-3-yl]methyl]-1-phenylethanamine
CID 25214114
N-[(3-bromophenyl)methyl]pentan-2-amine
CID 43177710
N-[[3-(pentafluoro-λ6-sulfanyl)phenyl]methyl]pentan-2-amine
CID 170384359
N-[(9-ethylcarbazol-3-yl)methyl]-1-naphthalen-1-ylethanamine
CID 21087531

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline?
The IUPAC name of N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline (CID 145356300) is N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline.
What is the SMILES notation for N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline?
The canonical SMILES for N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline is CCCC(C)NCc1ccc2c(c1)cc(C#CCNc1ccccc1)n2CC.
What is the InChIKey of N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline?
The InChIKey is WCQHOHFPZGZOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3/c1-4-10-20(3)27-19-21-14-15-25-22(17-21)18-24(28(25)5-2)13-9-16-26-23-11-7-6-8-12-23/h6-8,11-12,14-15,17-18,20,26-27H,4-5,10,16,19H2,1-3H3.
What are the key properties of N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline?
N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline has a molecular weight of 373.54 g/mol, XLogP of 5.40, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-ethyl-5-[(pentan-2-ylamino)methyl]indol-2-yl]prop-2-ynyl]aniline is sourced from PubChem (CID 145356300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).