(5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide

C26H29N3O2 — CID 101253033

IUPAC(5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide
SMILESCC(C)(C)[C@@]12CCC(=O)N1[C@H](C(=O)NCc1ccccc1)Cc1c2[nH]c2ccccc12
InChIInChI=1S/C26H29N3O2/c1-25(2,3)26-14-13-22(30)29(26)21(24(31)27-16-17-9-5-4-6-10-17)15-19-18-11-7-8-12-20(18)28-23(19)26/h4-12,21,28H,13-16H2,1-3H3,(H,27,31)/t21-,26-/m0/s1
InChIKeyLLQMMQAJKSMDSW-LVXARBLLSA-N
MW415.54 g/mol
LogP4.27
Rot. Bonds3

About (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide

(5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide (PubChem CID 101253033) has the molecular formula C26H29N3O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide.

Molecular Properties

Compound Name(5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide
PubChem CID101253033
Molecular FormulaC26H29N3O2
Molecular Weight415.54 g/mol
Exact Mass415.23
IUPAC Name(5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide
SMILESCC(C)(C)[C@@]12CCC(=O)N1[C@H](C(=O)NCc1ccccc1)Cc1c2[nH]c2ccccc12
InChIInChI=1S/C26H29N3O2/c1-25(2,3)26-14-13-22(30)29(26)21(24(31)27-16-17-9-5-4-6-10-17)15-19-18-11-7-8-12-20(18)28-23(19)26/h4-12,21,28H,13-16H2,1-3H3,(H,27,31)/t21-,26-/m0/s1
InChIKeyLLQMMQAJKSMDSW-LVXARBLLSA-N
XLogP4.27
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,11S)-N-benzyl-9-oxo-10,20-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),3,5,7,14,16,18-heptaene-11-carboxamide
CID 7094983
1-O-ethyl 6-O-methyl (1S,6S,12bS)-12b-methyl-4-oxo-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizine-1,6-dicarboxylate
CID 101256715
N-benzyl-1,2,3,4,5,6-hexahydroazepino[4,5-b]indole-5-carboxamide
CID 151401798
methyl 2-[(1S,3S)-3-(benzylcarbamoyl)-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]acetate
CID 10299655
2-benzoylspiro[4,9-dihydro-3H-pyrido[3,4-b]indole-1,1'-cyclohexane]-3-carboxylic acid
CID 146036440
(6S,12bR)-6-(chloromethyl)-12b-methyl-1,2,3,6,7,12-hexahydroindolo[2,3-a]quinolizin-4-one
CID 71604834
(2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide
CID 102510756
(2S)-N-benzyl-1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxamide
CID 15682110
methyl (3R)-1'-benzylspiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,4'-piperidine]-3-carboxylate
CID 7195684
acetic acid;methyl (3S)-spiro[2,3,4,9-tetrahydropyrido[3,4-b]indole-1,1'-cyclopentane]-3-carboxylate
CID 52993766
methyl 2-(10,10-dimethyl-12,14-dioxo-8,11,13-triazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6-tetraen-13-yl)acetate
CID 3560052
(2R,6R,10S)-10-(hydroxymethyl)-9,19-diazapentacyclo[10.7.0.02,6.02,9.013,18]nonadeca-1(12),13,15,17-tetraen-8-one
CID 102102156

Frequently Asked Questions

What is the IUPAC name of (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide?
The IUPAC name of (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide (CID 101253033) is (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide.
What is the SMILES notation for (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide?
The canonical SMILES for (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide is CC(C)(C)[C@@]12CCC(=O)N1[C@H](C(=O)NCc1ccccc1)Cc1c2[nH]c2ccccc12.
What is the InChIKey of (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide?
The InChIKey is LLQMMQAJKSMDSW-LVXARBLLSA-N. The full InChI is InChI=1S/C26H29N3O2/c1-25(2,3)26-14-13-22(30)29(26)21(24(31)27-16-17-9-5-4-6-10-17)15-19-18-11-7-8-12-20(18)28-23(19)26/h4-12,21,28H,13-16H2,1-3H3,(H,27,31)/t21-,26-/m0/s1.
What are the key properties of (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide?
(5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide has a molecular weight of 415.54 g/mol, XLogP of 4.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,11bR)-N-benzyl-11b-tert-butyl-3-oxo-2,5,6,11-tetrahydro-1H-indolizino[8,7-b]indole-5-carboxamide is sourced from PubChem (CID 101253033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).