(3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]

C27H26N2O2 — CID 8001502

IUPAC(3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]
SMILESCOc1cccc([C@@H]2CN[C@]3(CCc4ccccc43)c3[nH]c4ccccc4c32)c1OC
InChIInChI=1S/C27H26N2O2/c1-30-23-13-7-10-18(25(23)31-2)20-16-28-27(15-14-17-8-3-5-11-21(17)27)26-24(20)19-9-4-6-12-22(19)29-26/h3-13,20,28-29H,14-16H2,1-2H3/t20-,27-/m0/s1
InChIKeyWKSPXDADRMWNJM-DCFHFQCYSA-N
MW410.52 g/mol
LogP5.11
Rot. Bonds3

About (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]

(3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole] (PubChem CID 8001502) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole].

Molecular Properties

Compound Name(3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]
PubChem CID8001502
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name(3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]
SMILESCOc1cccc([C@@H]2CN[C@]3(CCc4ccccc43)c3[nH]c4ccccc4c32)c1OC
InChIInChI=1S/C27H26N2O2/c1-30-23-13-7-10-18(25(23)31-2)20-16-28-27(15-14-17-8-3-5-11-21(17)27)26-24(20)19-9-4-6-12-22(19)29-26/h3-13,20,28-29H,14-16H2,1-2H3/t20-,27-/m0/s1
InChIKeyWKSPXDADRMWNJM-DCFHFQCYSA-N
XLogP5.11
TPSA46.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.52
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]?
The IUPAC name of (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole] (CID 8001502) is (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole].
What is the SMILES notation for (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]?
The canonical SMILES for (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole] is COc1cccc([C@@H]2CN[C@]3(CCc4ccccc43)c3[nH]c4ccccc4c32)c1OC.
What is the InChIKey of (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]?
The InChIKey is WKSPXDADRMWNJM-DCFHFQCYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-30-23-13-7-10-18(25(23)31-2)20-16-28-27(15-14-17-8-3-5-11-21(17)27)26-24(20)19-9-4-6-12-22(19)29-26/h3-13,20,28-29H,14-16H2,1-2H3/t20-,27-/m0/s1.
What are the key properties of (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole]?
(3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole] has a molecular weight of 410.52 g/mol, XLogP of 5.11, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4'R)-4'-(2,3-dimethoxyphenyl)spiro[1,2-dihydroindene-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indole] is sourced from PubChem (CID 8001502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).