(5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone

C25H29N3OS — CID 143296310

IUPAC(5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3SC3=CC=CC=CC3)CCNC2)CC1
InChIInChI=1S/C25H29N3OS/c1-18-11-14-27(15-12-18)25(29)19-8-9-23-21(16-19)22-17-26-13-10-24(22)28(23)30-20-6-4-2-3-5-7-20/h2-6,8-9,16,18,26H,7,10-15,17H2,1H3
InChIKeyUMRRMLDRJJSVOX-UHFFFAOYSA-N
MW419.59 g/mol
LogP5.06
Rot. Bonds3

About (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone

(5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 143296310) has the molecular formula C25H29N3OS and a molecular weight of 419.59 g/mol. Its IUPAC name is (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID143296310
Molecular FormulaC25H29N3OS
Molecular Weight419.59 g/mol
Exact Mass419.20
IUPAC Name(5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)c2c(n3SC3=CC=CC=CC3)CCNC2)CC1
InChIInChI=1S/C25H29N3OS/c1-18-11-14-27(15-12-18)25(29)19-8-9-23-21(16-19)22-17-26-13-10-24(22)28(23)30-20-6-4-2-3-5-7-20/h2-6,8-9,16,18,26H,7,10-15,17H2,1H3
InChIKeyUMRRMLDRJJSVOX-UHFFFAOYSA-N
XLogP5.06
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.59
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone with MolForge

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Related Compounds

1-[8-(4-methylpiperidine-1-carbonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl]butan-1-one
CID 59315928
(4-methylpiperidin-1-yl)-(5-propylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 59315901
(4-methylpiperidin-1-yl)-[5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl]methanone
CID 59315946
(2-cyclopentyl-5-methylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone;(4-methylpiperidin-1-yl)-(5-methylsulfonyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)methanone
CID 161376951
tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 158846976
[5-(dimethylaminosulfanyl)-2-(oxan-4-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296376
(4-methylpiperidin-1-yl)-[3-(4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridin-2-yl)phenyl]methanone;dihydrochloride
CID 154899652
[4-(4-methylpiperidine-1-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109044208
[2-[(2R)-2-hydroxycyclopentyl]-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 59316053
N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
CID 59316006
2-[2-cyclohexyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 68590668
acetylene;[2-(cyclopropylmethyl)-5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296378

Frequently Asked Questions

What is the IUPAC name of (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone (CID 143296310) is (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)c2c(n3SC3=CC=CC=CC3)CCNC2)CC1.
What is the InChIKey of (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is UMRRMLDRJJSVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3OS/c1-18-11-14-27(15-12-18)25(29)19-8-9-23-21(16-19)22-17-26-13-10-24(22)28(23)30-20-6-4-2-3-5-7-20/h2-6,8-9,16,18,26H,7,10-15,17H2,1H3.
What are the key properties of (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone?
(5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 419.59 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclohepta-1,3,5-trien-1-ylsulfanyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 143296310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).