N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine

C26H29N5 — CID 57475171

IUPACN,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine
SMILESCN(C)C1(c2ccccc2)CC=C(c2[nH]c3ccccc3c2CCn2cncn2)CC1
InChIInChI=1S/C26H29N5/c1-30(2)26(21-8-4-3-5-9-21)15-12-20(13-16-26)25-23(14-17-31-19-27-18-28-31)22-10-6-7-11-24(22)29-25/h3-12,18-19,29H,13-17H2,1-2H3
InChIKeyGHDCLISPEHIELU-UHFFFAOYSA-N
MW411.55 g/mol
LogP5.03
Rot. Bonds6

About N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine

N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine (PubChem CID 57475171) has the molecular formula C26H29N5 and a molecular weight of 411.55 g/mol. Its IUPAC name is N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine
PubChem CID57475171
Molecular FormulaC26H29N5
Molecular Weight411.55 g/mol
Exact Mass411.24
IUPAC NameN,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine
SMILESCN(C)C1(c2ccccc2)CC=C(c2[nH]c3ccccc3c2CCn2cncn2)CC1
InChIInChI=1S/C26H29N5/c1-30(2)26(21-8-4-3-5-9-21)15-12-20(13-16-26)25-23(14-17-31-19-27-18-28-31)22-10-6-7-11-24(22)29-25/h3-12,18-19,29H,13-17H2,1-2H3
InChIKeyGHDCLISPEHIELU-UHFFFAOYSA-N
XLogP5.03
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine?
The IUPAC name of N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine (CID 57475171) is N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine.
What is the SMILES notation for N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine?
The canonical SMILES for N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine is CN(C)C1(c2ccccc2)CC=C(c2[nH]c3ccccc3c2CCn2cncn2)CC1.
What is the InChIKey of N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine?
The InChIKey is GHDCLISPEHIELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5/c1-30(2)26(21-8-4-3-5-9-21)15-12-20(13-16-26)25-23(14-17-31-19-27-18-28-31)22-10-6-7-11-24(22)29-25/h3-12,18-19,29H,13-17H2,1-2H3.
What are the key properties of N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine?
N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine has a molecular weight of 411.55 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-phenyl-4-[3-[2-(1,2,4-triazol-1-yl)ethyl]-1H-indol-2-yl]cyclohex-3-en-1-amine is sourced from PubChem (CID 57475171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).