[(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone

C28H29N3O — CID 25165897

IUPAC[(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
InChIInChI=1S/C28H29N3O/c32-28(19-7-3-8-19)31-16-24(22-14-29-26-12-2-1-10-20(22)26)25(17-31)23-15-30-13-5-9-18-6-4-11-21(23)27(18)30/h1-2,4,6,10-12,14-15,19,24-25,29H,3,5,7-9,13,16-17H2/t24-,25-/m0/s1
InChIKeyLBWAYJXMYDRIEM-DQEYMECFSA-N
MW423.56 g/mol
LogP5.58
Rot. Bonds3

About [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone

[(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone (PubChem CID 25165897) has the molecular formula C28H29N3O and a molecular weight of 423.56 g/mol. Its IUPAC name is [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone.

Molecular Properties

Compound Name[(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone
PubChem CID25165897
Molecular FormulaC28H29N3O
Molecular Weight423.56 g/mol
Exact Mass423.23
IUPAC Name[(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone
SMILESO=C(C1CCC1)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1
InChIInChI=1S/C28H29N3O/c32-28(19-7-3-8-19)31-16-24(22-14-29-26-12-2-1-10-20(22)26)25(17-31)23-15-30-13-5-9-18-6-4-11-21(23)27(18)30/h1-2,4,6,10-12,14-15,19,24-25,29H,3,5,7-9,13,16-17H2/t24-,25-/m0/s1
InChIKeyLBWAYJXMYDRIEM-DQEYMECFSA-N
XLogP5.58
TPSA41.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

cis-(4R,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;cis-(4S,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;methane;trans-(4R,5R)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione;trans-(4S,5S)-4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-5-(1H-indol-3-yl)cyclopentane-1,3-dione
CID 159613157
4-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
CID 87450999
[(3S,4S)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-2,5-dioxopyrrolidin-1-yl]methyl 2-aminoacetate
CID 67017029
1-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)-5-sulfanylidenepyrrolidin-2-one
CID 151508266
dimethyl 2-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-3-(1H-indol-3-yl)butanedioate
CID 59470965
cyclopentyl-[4-(1H-indole-3-carbonyl)piperazin-1-yl]methanone
CID 110801628
methyl 3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-2-(1H-indol-3-yl)butanoate
CID 118520349
3-(2-thiophen-3-ylpyrrolidin-3-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene
CID 174541075
3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrole-2,5-dione;(3R,4R)-3-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 162241566
[(1R)-2,3-dihydro-1H-inden-1-yl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone
CID 129394382
(3S,4S)-3-[(9S)-9-hydroxy-1-azatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-3-yl]-4-(1H-indol-3-yl)pyrrolidine-2,5-dione
CID 57405790
N-[2-[4-(1H-indol-3-yl)piperidin-1-yl]-2-oxoethyl]cyclohexanecarboxamide
CID 24599123

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone?
The IUPAC name of [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone (CID 25165897) is [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone.
What is the SMILES notation for [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone?
The canonical SMILES for [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone is O=C(C1CCC1)N1C[C@@H](c2c[nH]c3ccccc23)[C@H](c2cn3c4c(cccc24)CCC3)C1.
What is the InChIKey of [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone?
The InChIKey is LBWAYJXMYDRIEM-DQEYMECFSA-N. The full InChI is InChI=1S/C28H29N3O/c32-28(19-7-3-8-19)31-16-24(22-14-29-26-12-2-1-10-20(22)26)25(17-31)23-15-30-13-5-9-18-6-4-11-21(23)27(18)30/h1-2,4,6,10-12,14-15,19,24-25,29H,3,5,7-9,13,16-17H2/t24-,25-/m0/s1.
What are the key properties of [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone?
[(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone has a molecular weight of 423.56 g/mol, XLogP of 5.58, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-(1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl)-4-(1H-indol-3-yl)pyrrolidin-1-yl]-cyclobutylmethanone is sourced from PubChem (CID 25165897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).