(1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one

C24H28N3O2+ — CID 8016489

IUPAC(1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+][C@]31C(=O)N(CCC(C)C)c2ccccc21
InChIInChI=1S/C24H27N3O2/c1-15(2)11-13-27-21-7-5-4-6-19(21)24(23(27)28)22-17(10-12-25-24)18-14-16(29-3)8-9-20(18)26-22/h4-9,14-15,25-26H,10-13H2,1-3H3/p+1/t24-/m0/s1
InChIKeyLKZLOLOHXHJTQP-DEOSSOPVSA-O
MW390.51 g/mol
LogP2.93
Rot. Bonds4

About (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one

(1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one (PubChem CID 8016489) has the molecular formula C24H28N3O2+ and a molecular weight of 390.51 g/mol. Its IUPAC name is (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one
PubChem CID8016489
Molecular FormulaC24H28N3O2+
Molecular Weight390.51 g/mol
Exact Mass390.22
IUPAC Name(1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one
SMILESCOc1ccc2[nH]c3c(c2c1)CC[NH2+][C@]31C(=O)N(CCC(C)C)c2ccccc21
InChIInChI=1S/C24H27N3O2/c1-15(2)11-13-27-21-7-5-4-6-19(21)24(23(27)28)22-17(10-12-25-24)18-14-16(29-3)8-9-20(18)26-22/h4-9,14-15,25-26H,10-13H2,1-3H3/p+1/t24-/m0/s1
InChIKeyLKZLOLOHXHJTQP-DEOSSOPVSA-O
XLogP2.93
TPSA61.94 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 29102740
(1R)-N-ethyl-2'-oxospiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-1'-carboxamide
CID 8016305
(1R)-N-ethyl-6-methoxy-1'-methyl-2'-oxospiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016026
(2S)-13-methoxy-4-(2-methoxyethyl)-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 6576185
(2R)-13-methoxy-2-methyl-4-propyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 908634
(1S)-5'-fluoro-6-methoxy-1'-prop-2-ynylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 57384420
(1S)-7-methoxy-1-methyl-3,13-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-2(10),4(9),5,7,16,18,20-heptaen-14-one
CID 139092958
13-methoxy-2-methyl-4-pentyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11(16),12,14-tetraene-3,6-dione
CID 3843050
2-(12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl)-N-(1-phenylethyl)benzamide
CID 3749392
(3S)-6'-methoxyspiro[1-azoniabicyclo[2.2.2]octane-3,1'-2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium]
CID 7096824
(2S)-4-(2,3-dihydro-1,4-benzodioxin-5-yl)-12-methoxy-2-methyl-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraene-3,5-dione
CID 42108616
4-[(2S)-12-methoxy-2-methyl-3,5-dioxo-4,6,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),10(15),11,13-tetraen-4-yl]-N-[(2R)-6-methylheptan-2-yl]benzamide
CID 40872607

Frequently Asked Questions

What is the IUPAC name of (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one?
The IUPAC name of (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one (CID 8016489) is (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one.
What is the SMILES notation for (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one?
The canonical SMILES for (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one is COc1ccc2[nH]c3c(c2c1)CC[NH2+][C@]31C(=O)N(CCC(C)C)c2ccccc21.
What is the InChIKey of (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one?
The InChIKey is LKZLOLOHXHJTQP-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H27N3O2/c1-15(2)11-13-27-21-7-5-4-6-19(21)24(23(27)28)22-17(10-12-25-24)18-14-16(29-3)8-9-20(18)26-22/h4-9,14-15,25-26H,10-13H2,1-3H3/p+1/t24-/m0/s1.
What are the key properties of (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one?
(1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one has a molecular weight of 390.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-6-methoxy-1'-(3-methylbutyl)spiro[2,3,4,9-tetrahydropyrido[3,4-b]indol-2-ium-1,3'-indole]-2'-one is sourced from PubChem (CID 8016489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).