1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid

C27H29F3N4O3 — CID 11260822

IUPAC1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCc2c[nH]c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O.C2HF3O2/c1-30-18-6-7-23-21(14-18)20-8-11-27-25(24(20)28-23)10-13-29(16-25)12-9-17-15-26-22-5-3-2-4-19(17)22;3-2(4,5)1(6)7/h2-7,14-15,26-28H,8-13,16H2,1H3;(H,6,7)
InChIKeyDKVQDZQWTICYOY-UHFFFAOYSA-N
MW514.55 g/mol
LogP4.58
Rot. Bonds4

About 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid

1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid (PubChem CID 11260822) has the molecular formula C27H29F3N4O3 and a molecular weight of 514.55 g/mol. Its IUPAC name is 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid
PubChem CID11260822
Molecular FormulaC27H29F3N4O3
Molecular Weight514.55 g/mol
Exact Mass514.22
IUPAC Name1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCc2c[nH]c3ccccc23)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N4O.C2HF3O2/c1-30-18-6-7-23-21(14-18)20-8-11-27-25(24(20)28-23)10-13-29(16-25)12-9-17-15-26-22-5-3-2-4-19(17)22;3-2(4,5)1(6)7/h2-7,14-15,26-28H,8-13,16H2,1H3;(H,6,7)
InChIKeyDKVQDZQWTICYOY-UHFFFAOYSA-N
XLogP4.58
TPSA93.38 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 54.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The IUPAC name of 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid (CID 11260822) is 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The canonical SMILES for 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid is COc1ccc2[nH]c3c(c2c1)CCNC31CCN(CCc2c[nH]c3ccccc23)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
The InChIKey is DKVQDZQWTICYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O.C2HF3O2/c1-30-18-6-7-23-21(14-18)20-8-11-27-25(24(20)28-23)10-13-29(16-25)12-9-17-15-26-22-5-3-2-4-19(17)22;3-2(4,5)1(6)7/h2-7,14-15,26-28H,8-13,16H2,1H3;(H,6,7).
What are the key properties of 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid?
1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid has a molecular weight of 514.55 g/mol, XLogP of 4.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[2-(1H-indol-3-yl)ethyl]-6-methoxyspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-pyrrolidine];2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11260822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).