(1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one

C24H27N3O — CID 8016693

IUPAC(1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCCCCCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccc(C)cc32)c2ccccc21
InChIInChI=1S/C24H27N3O/c1-3-4-7-14-27-21-9-6-5-8-19(21)24(23(27)28)22-17(12-13-25-24)18-15-16(2)10-11-20(18)26-22/h5-6,8-11,15,25-26H,3-4,7,12-14H2,1-2H3/t24-/m1/s1
InChIKeyWBWIQHMHVDZSTI-XMMPIXPASA-N
MW373.50 g/mol
LogP4.40
Rot. Bonds4

About (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one

(1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one (PubChem CID 8016693) has the molecular formula C24H27N3O and a molecular weight of 373.50 g/mol. Its IUPAC name is (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one.

Molecular Properties

Compound Name(1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
PubChem CID8016693
Molecular FormulaC24H27N3O
Molecular Weight373.50 g/mol
Exact Mass373.22
IUPAC Name(1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
SMILESCCCCCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccc(C)cc32)c2ccccc21
InChIInChI=1S/C24H27N3O/c1-3-4-7-14-27-21-9-6-5-8-19(21)24(23(27)28)22-17(12-13-25-24)18-15-16(2)10-11-20(18)26-22/h5-6,8-11,15,25-26H,3-4,7,12-14H2,1-2H3/t24-/m1/s1
InChIKeyWBWIQHMHVDZSTI-XMMPIXPASA-N
XLogP4.40
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.50
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(1R)-6-methyl-1'-prop-2-enylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 28592883
(1S)-6-chloro-1'-methylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one
CID 8016695
1,6-dimethyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 154199556
(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
1'-dodecylspiro[1,3-dioxolane-2,3'-indole]-2'-one
CID 18889643
1'-hexyl-5'-methylspiro[1,3-dioxane-2,3'-indole]-2'-one
CID 18889419
(1R)-N-ethyl-2'-oxo-1'-propylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,3'-indole]-2-carboxamide
CID 8016632
1-(5-bromopentyl)-3,3-dimethylindol-2-one
CID 80500399
(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)-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-[(4-methoxyphenyl)methyl]-6-methyl-2,3,4,9-tetrahydropyrido[3,4-b]indole-1-carboxylic acid
CID 11792145

Frequently Asked Questions

What is the IUPAC name of (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The IUPAC name of (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one (CID 8016693) is (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one.
What is the SMILES notation for (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The canonical SMILES for (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one is CCCCCN1C(=O)[C@@]2(NCCc3c2[nH]c2ccc(C)cc32)c2ccccc21.
What is the InChIKey of (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
The InChIKey is WBWIQHMHVDZSTI-XMMPIXPASA-N. The full InChI is InChI=1S/C24H27N3O/c1-3-4-7-14-27-21-9-6-5-8-19(21)24(23(27)28)22-17(12-13-25-24)18-15-16(2)10-11-20(18)26-22/h5-6,8-11,15,25-26H,3-4,7,12-14H2,1-2H3/t24-/m1/s1.
What are the key properties of (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one?
(1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one has a molecular weight of 373.50 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-methyl-1'-pentylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,3'-indole]-2'-one is sourced from PubChem (CID 8016693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).