N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine

C24H31N3 — CID 176572735

IUPACN-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine
SMILESCCN(CC)Cc1ccc2c(c1)cc(C#CCNC1=CC=CCC1)n2CC
InChIInChI=1S/C24H31N3/c1-4-26(5-2)19-20-14-15-24-21(17-20)18-23(27(24)6-3)13-10-16-25-22-11-8-7-9-12-22/h7-8,11,14-15,17-18,25H,4-6,9,12,16,19H2,1-3H3
InChIKeyMIWOQCMLLKGFIU-UHFFFAOYSA-N
MW361.53 g/mol
LogP4.68
Rot. Bonds7

About N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine

N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine (PubChem CID 176572735) has the molecular formula C24H31N3 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound NameN-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine
PubChem CID176572735
Molecular FormulaC24H31N3
Molecular Weight361.53 g/mol
Exact Mass361.25
IUPAC NameN-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine
SMILESCCN(CC)Cc1ccc2c(c1)cc(C#CCNC1=CC=CCC1)n2CC
InChIInChI=1S/C24H31N3/c1-4-26(5-2)19-20-14-15-24-21(17-20)18-23(27(24)6-3)13-10-16-25-22-11-8-7-9-12-22/h7-8,11,14-15,17-18,25H,4-6,9,12,16,19H2,1-3H3
InChIKeyMIWOQCMLLKGFIU-UHFFFAOYSA-N
XLogP4.68
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine (CID 176572735) is N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine is CCN(CC)Cc1ccc2c(c1)cc(C#CCNC1=CC=CCC1)n2CC.
What is the InChIKey of N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is MIWOQCMLLKGFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3/c1-4-26(5-2)19-20-14-15-24-21(17-20)18-23(27(24)6-3)13-10-16-25-22-11-8-7-9-12-22/h7-8,11,14-15,17-18,25H,4-6,9,12,16,19H2,1-3H3.
What are the key properties of N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine?
N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 361.53 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(diethylaminomethyl)-1-ethylindol-2-yl]prop-2-ynyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 176572735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).