tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

C27H37N3O4 — CID 59315979

IUPACtert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCCC(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H37N3O4/c1-6-7-24(31)30-22-9-8-19(25(32)28-13-10-18(2)11-14-28)16-20(22)21-17-29(15-12-23(21)30)26(33)34-27(3,4)5/h8-9,16,18H,6-7,10-15,17H2,1-5H3
InChIKeyCVOQOTRYPDMPRU-UHFFFAOYSA-N
MW467.61 g/mol
LogP5.25
Rot. Bonds3

About tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate

tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (PubChem CID 59315979) has the molecular formula C27H37N3O4 and a molecular weight of 467.61 g/mol. Its IUPAC name is tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
PubChem CID59315979
Molecular FormulaC27H37N3O4
Molecular Weight467.61 g/mol
Exact Mass467.28
IUPAC Nametert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
SMILESCCCC(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C27H37N3O4/c1-6-7-24(31)30-22-9-8-19(25(32)28-13-10-18(2)11-14-28)16-20(22)21-17-29(15-12-23(21)30)26(33)34-27(3,4)5/h8-9,16,18H,6-7,10-15,17H2,1-5H3
InChIKeyCVOQOTRYPDMPRU-UHFFFAOYSA-N
XLogP5.25
TPSA71.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.61
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate with MolForge

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Related Compounds

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
1-[8-(4-methylpiperidine-1-carbonyl)-1,2,3,4-tetrahydropyrido[4,3-b]indol-5-yl]butan-1-one
CID 59315928
tert-butyl 5-(cyclobutylmethyl)-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;tert-butyl 8-(4-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 158387909
tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate
CID 86641500
tert-butyl 8-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-5-ethylsulfonyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 59316069
prop-1-en-2-yl 8-(4-methylpiperidine-1-carbonyl)-5-[(4-methylsulfanylphenyl)methyl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 89069284
N-ethyl-2-methyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-5-sulfonamide
CID 59316006
[2-[(2R)-2-hydroxycyclopentyl]-5-propyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 59316053
acetylene;[2-(cyclopropylmethyl)-5-ethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-8-yl]-(4-methylpiperidin-1-yl)methanone
CID 143296378
tert-butyl 8-(3-methylpiperidine-1-carbonyl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 59315897
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The IUPAC name of tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate (CID 59315979) is tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate.
What is the SMILES notation for tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The canonical SMILES for tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is CCCC(=O)n1c2c(c3cc(C(=O)N4CCC(C)CC4)ccc31)CN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
The InChIKey is CVOQOTRYPDMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O4/c1-6-7-24(31)30-22-9-8-19(25(32)28-13-10-18(2)11-14-28)16-20(22)21-17-29(15-12-23(21)30)26(33)34-27(3,4)5/h8-9,16,18H,6-7,10-15,17H2,1-5H3.
What are the key properties of tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate?
tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate has a molecular weight of 467.61 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-butanoyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate is sourced from PubChem (CID 59315979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).