(1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one

C28H33N3O3 — CID 29102740

IUPAC(1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@]12C(=O)N(CCC(C)C)c1ccccc12
InChIInChI=1S/C28H33N3O3/c1-5-8-25(32)31-16-14-20-21-17-19(34-4)11-12-23(21)29-26(20)28(31)22-9-6-7-10-24(22)30(27(28)33)15-13-18(2)3/h6-7,9-12,17-18,29H,5,8,13-16H2,1-4H3/t28-/m1/s1
InChIKeyUCAXVAGKYUWLNW-MUUNZHRXSA-N
MW459.59 g/mol
LogP5.00
Rot. Bonds6

About (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one

(1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one (PubChem CID 29102740) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
PubChem CID29102740
Molecular FormulaC28H33N3O3
Molecular Weight459.59 g/mol
Exact Mass459.25
IUPAC Name(1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@]12C(=O)N(CCC(C)C)c1ccccc12
InChIInChI=1S/C28H33N3O3/c1-5-8-25(32)31-16-14-20-21-17-19(34-4)11-12-23(21)29-26(20)28(31)22-9-6-7-10-24(22)30(27(28)33)15-13-18(2)3/h6-7,9-12,17-18,29H,5,8,13-16H2,1-4H3/t28-/m1/s1
InChIKeyUCAXVAGKYUWLNW-MUUNZHRXSA-N
XLogP5.00
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one with MolForge

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Related Compounds

(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
(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
(1S)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285631
(1R)-1'-(2-methylpropyl)-2-propanoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 41285627
(1R)-N-ethyl-2'-oxo-1'-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016632
(1S)-1'-methyl-2-(3-methylbutanoyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016017
(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
1'-methyl-2'-oxo-N-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 17198074
(1S)-2-acetyl-1'-methylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 7097380
1-[(1S)-1-(4-fluorophenyl)-6-methoxy-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
CID 92734709
(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 (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The IUPAC name of (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) is (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one.
What is the SMILES notation for (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The canonical SMILES for (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one is CCCC(=O)N1CCc2c([nH]c3ccc(OC)cc23)[C@]12C(=O)N(CCC(C)C)c1ccccc12.
What is the InChIKey of (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
The InChIKey is UCAXVAGKYUWLNW-MUUNZHRXSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-5-8-25(32)31-16-14-20-21-17-19(34-4)11-12-23(21)29-26(20)28(31)22-9-6-7-10-24(22)30(27(28)33)15-13-18(2)3/h6-7,9-12,17-18,29H,5,8,13-16H2,1-4H3/t28-/m1/s1.
What are the key properties of (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one?
(1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one has a molecular weight of 459.59 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-butanoyl-6-methoxy-1'-(3-methylbutyl)spiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2'-one is sourced from PubChem (CID 29102740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).