(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one

C24H25N3O2 — CID 8016017

IUPAC(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCC(C)CC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C24H25N3O2/c1-15(2)14-21(28)27-13-12-17-16-8-4-6-10-19(16)25-22(17)24(27)18-9-5-7-11-20(18)26(3)23(24)29/h4-11,15,25H,12-14H2,1-3H3/t24-/m0/s1
InChIKeyQKBMDXRZMUJTGE-DEOSSOPVSA-N
MW387.48 g/mol
LogP3.82
Rot. Bonds2

About (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one

(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one (PubChem CID 8016017) has the molecular formula C24H25N3O2 and a molecular weight of 387.48 g/mol. Its IUPAC name is (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
PubChem CID8016017
Molecular FormulaC24H25N3O2
Molecular Weight387.48 g/mol
Exact Mass387.19
IUPAC Name(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCC(C)CC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(C)c1ccccc12
InChIInChI=1S/C24H25N3O2/c1-15(2)14-21(28)27-13-12-17-16-8-4-6-10-19(16)25-22(17)24(27)18-9-5-7-11-20(18)26(3)23(24)29/h4-11,15,25H,12-14H2,1-3H3/t24-/m0/s1
InChIKeyQKBMDXRZMUJTGE-DEOSSOPVSA-N
XLogP3.82
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-2-acetyl-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 7097380
(1R)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285627
(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285631
1'-methyl-2'-oxo-N-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 17198074
(1R)-6-chloro-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016607
(1S)-6-chloro-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016608
(1S)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853701
(1R)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853699
(1R)-N-ethyl-2'-oxo-1'-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016632
(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
(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
(3R)-2'-[2-(4-methylpiperazin-1-yl)acetyl]spiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
CID 29102721

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The IUPAC name of (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one (CID 8016017) is (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one.
What is the SMILES notation for (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The canonical SMILES for (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one is CC(C)CC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(C)c1ccccc12.
What is the InChIKey of (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The InChIKey is QKBMDXRZMUJTGE-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H25N3O2/c1-15(2)14-21(28)27-13-12-17-16-8-4-6-10-19(16)25-22(17)24(27)18-9-5-7-11-20(18)26(3)23(24)29/h4-11,15,25H,12-14H2,1-3H3/t24-/m0/s1.
What are the key properties of (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one has a molecular weight of 387.48 g/mol, XLogP of 3.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one is sourced from PubChem (CID 8016017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).