N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine

C21H30N2 — CID 153359652

IUPACN-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine
SMILESC=C(CCC1=C(C)C(C)CC=C1)N(C)C1=NC2=C(CCCC2)C1
InChIInChI=1S/C21H30N2/c1-15-8-7-10-18(17(15)3)13-12-16(2)23(4)21-14-19-9-5-6-11-20(19)22-21/h7,10,15H,2,5-6,8-9,11-14H2,1,3-4H3
InChIKeyYJLIYDOSPRHSDO-UHFFFAOYSA-N
MW310.49 g/mol
LogP5.75
Rot. Bonds4

About N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine

N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine (PubChem CID 153359652) has the molecular formula C21H30N2 and a molecular weight of 310.49 g/mol. Its IUPAC name is N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine.

Molecular Properties

Compound NameN-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine
PubChem CID153359652
Molecular FormulaC21H30N2
Molecular Weight310.49 g/mol
Exact Mass310.24
IUPAC NameN-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine
SMILESC=C(CCC1=C(C)C(C)CC=C1)N(C)C1=NC2=C(CCCC2)C1
InChIInChI=1S/C21H30N2/c1-15-8-7-10-18(17(15)3)13-12-16(2)23(4)21-14-19-9-5-6-11-20(19)22-21/h7,10,15H,2,5-6,8-9,11-14H2,1,3-4H3
InChIKeyYJLIYDOSPRHSDO-UHFFFAOYSA-N
XLogP5.75
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.49
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine?
The IUPAC name of N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine (CID 153359652) is N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine.
What is the SMILES notation for N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine?
The canonical SMILES for N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine is C=C(CCC1=C(C)C(C)CC=C1)N(C)C1=NC2=C(CCCC2)C1.
What is the InChIKey of N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine?
The InChIKey is YJLIYDOSPRHSDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2/c1-15-8-7-10-18(17(15)3)13-12-16(2)23(4)21-14-19-9-5-6-11-20(19)22-21/h7,10,15H,2,5-6,8-9,11-14H2,1,3-4H3.
What are the key properties of N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine?
N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine has a molecular weight of 310.49 g/mol, XLogP of 5.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3-dimethylcyclohexa-1,5-dien-1-yl)but-1-en-2-yl]-N-methyl-4,5,6,7-tetrahydro-3H-indol-2-amine is sourced from PubChem (CID 153359652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).