2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine

C34H44N4 — CID 57412131

IUPAC2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCC1=C[C@@H]2c3c(CCN(C)C)c4ccccc4n3[C@@H](c3[nH]c4ccccc4c3CCN(C)C)[C@@H]2C(C)(C)C1
InChIInChI=1S/C34H44N4/c1-22-20-27-30(34(2,3)21-22)33(31-25(16-18-36(4)5)23-12-8-10-14-28(23)35-31)38-29-15-11-9-13-24(29)26(32(27)38)17-19-37(6)7/h8-15,20,27,30,33,35H,16-19,21H2,1-7H3/t27-,30+,33+/m0/s1
InChIKeyKTNDVQALWXIUSO-LTXBTDFWSA-N
MW508.75 g/mol
LogP7.01
Rot. Bonds7

About 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine

2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine (PubChem CID 57412131) has the molecular formula C34H44N4 and a molecular weight of 508.75 g/mol. Its IUPAC name is 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine
PubChem CID57412131
Molecular FormulaC34H44N4
Molecular Weight508.75 g/mol
Exact Mass508.36
IUPAC Name2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine
SMILESCC1=C[C@@H]2c3c(CCN(C)C)c4ccccc4n3[C@@H](c3[nH]c4ccccc4c3CCN(C)C)[C@@H]2C(C)(C)C1
InChIInChI=1S/C34H44N4/c1-22-20-27-30(34(2,3)21-22)33(31-25(16-18-36(4)5)23-12-8-10-14-28(23)35-31)38-29-15-11-9-13-24(29)26(32(27)38)17-19-37(6)7/h8-15,20,27,30,33,35H,16-19,21H2,1-7H3/t27-,30+,33+/m0/s1
InChIKeyKTNDVQALWXIUSO-LTXBTDFWSA-N
XLogP7.01
TPSA27.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 57.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine (CID 57412131) is 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine is CC1=C[C@@H]2c3c(CCN(C)C)c4ccccc4n3[C@@H](c3[nH]c4ccccc4c3CCN(C)C)[C@@H]2C(C)(C)C1.
What is the InChIKey of 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine?
The InChIKey is KTNDVQALWXIUSO-LTXBTDFWSA-N. The full InChI is InChI=1S/C34H44N4/c1-22-20-27-30(34(2,3)21-22)33(31-25(16-18-36(4)5)23-12-8-10-14-28(23)35-31)38-29-15-11-9-13-24(29)26(32(27)38)17-19-37(6)7/h8-15,20,27,30,33,35H,16-19,21H2,1-7H3/t27-,30+,33+/m0/s1.
What are the key properties of 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine?
2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine has a molecular weight of 508.75 g/mol, XLogP of 7.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(6R,6aS,10aS)-11-[2-(dimethylamino)ethyl]-7,7,9-trimethyl-6,6a,8,10a-tetrahydroisoindolo[2,1-a]indol-6-yl]-1H-indol-3-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 57412131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).