(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one

C25H27N3O2 — CID 41285631

IUPAC(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(CC(C)C)c1ccccc12
InChIInChI=1S/C25H27N3O2/c1-4-22(29)28-14-13-18-17-9-5-7-11-20(17)26-23(18)25(28)19-10-6-8-12-21(19)27(24(25)30)15-16(2)3/h5-12,16,26H,4,13-15H2,1-3H3/t25-/m0/s1
InChIKeyOCTSQLNDNKSCCK-VWLOTQADSA-N
MW401.51 g/mol
LogP4.21
Rot. Bonds3

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

(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one (PubChem CID 41285631) has the molecular formula C25H27N3O2 and a molecular weight of 401.51 g/mol. Its IUPAC name is (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
PubChem CID41285631
Molecular FormulaC25H27N3O2
Molecular Weight401.51 g/mol
Exact Mass401.21
IUPAC Name(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCCC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(CC(C)C)c1ccccc12
InChIInChI=1S/C25H27N3O2/c1-4-22(29)28-14-13-18-17-9-5-7-11-20(17)26-23(18)25(28)19-10-6-8-12-21(19)27(24(25)30)15-16(2)3/h5-12,16,26H,4,13-15H2,1-3H3/t25-/m0/s1
InChIKeyOCTSQLNDNKSCCK-VWLOTQADSA-N
XLogP4.21
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285627
(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016017
(1R)-N-ethyl-2'-oxo-1'-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016632
(1R)-6-chloro-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016607
(1S)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853701
(1S)-6-chloro-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016608
(1R)-5'-bromo-1'-methyl-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 40853699
(1S)-2-acetyl-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 7097380
(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
1'-methyl-2'-oxo-N-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 17198074
(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
(3R)-5-bromo-2'-butanoylspiro[1H-indole-3,1'-4,9-dihydro-3H-pyrido[3,4-b]indole]-2-one
CID 40854034

Frequently Asked Questions

What is the IUPAC name of (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The IUPAC name of (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one (CID 41285631) is (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one.
What is the SMILES notation for (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The canonical SMILES for (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one is CCC(=O)N1CCc2c([nH]c3ccccc23)[C@@]12C(=O)N(CC(C)C)c1ccccc12.
What is the InChIKey of (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The InChIKey is OCTSQLNDNKSCCK-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27N3O2/c1-4-22(29)28-14-13-18-17-9-5-7-11-20(17)26-23(18)25(28)19-10-6-8-12-21(19)27(24(25)30)15-16(2)3/h5-12,16,26H,4,13-15H2,1-3H3/t25-/m0/s1.
What are the key properties of (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one has a molecular weight of 401.51 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one is sourced from PubChem (CID 41285631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).