6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

C20H25N5O3S — CID 110197653

IUPAC6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C20H25N5O3S/c1-24-12-18(21-13-24)29(26,27)25-9-6-20(7-10-25)19-15(5-8-22-20)16-11-14(28-2)3-4-17(16)23-19/h3-4,11-13,22-23H,5-10H2,1-2H3
InChIKeyPJTPZBNPASWKFG-UHFFFAOYSA-N
MW415.52 g/mol
LogP1.74
Rot. Bonds3

About 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]

6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (PubChem CID 110197653) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].

Molecular Properties

Compound Name6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
PubChem CID110197653
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]
SMILESCOc1ccc2[nH]c3c(c2c1)CCNC31CCN(S(=O)(=O)c2cn(C)cn2)CC1
InChIInChI=1S/C20H25N5O3S/c1-24-12-18(21-13-24)29(26,27)25-9-6-20(7-10-25)19-15(5-8-22-20)16-11-14(28-2)3-4-17(16)23-19/h3-4,11-13,22-23H,5-10H2,1-2H3
InChIKeyPJTPZBNPASWKFG-UHFFFAOYSA-N
XLogP1.74
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The IUPAC name of 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] (CID 110197653) is 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine].
What is the SMILES notation for 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The canonical SMILES for 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is COc1ccc2[nH]c3c(c2c1)CCNC31CCN(S(=O)(=O)c2cn(C)cn2)CC1.
What is the InChIKey of 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
The InChIKey is PJTPZBNPASWKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-24-12-18(21-13-24)29(26,27)25-9-6-20(7-10-25)19-15(5-8-22-20)16-11-14(28-2)3-4-17(16)23-19/h3-4,11-13,22-23H,5-10H2,1-2H3.
What are the key properties of 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]?
6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] has a molecular weight of 415.52 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-1'-(1-methylimidazol-4-yl)sulfonylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine] is sourced from PubChem (CID 110197653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).