(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

C21H29N3O — CID 110201598

IUPAC(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCn1cc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)c2ccccc21
InChIInChI=1S/C21H29N3O/c1-23-14-16(17-8-3-4-10-19(17)23)15-24-13-6-2-5-12-22-21(25)18-9-7-11-20(18)24/h3-4,8,10,14,18,20H,2,5-7,9,11-13,15H2,1H3,(H,22,25)/t18-,20+/m1/s1
InChIKeyJFCIRPHVNZZCSB-QUCCMNQESA-N
MW339.48 g/mol
LogP3.45
Rot. Bonds2

About (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one

(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (PubChem CID 110201598) has the molecular formula C21H29N3O and a molecular weight of 339.48 g/mol. Its IUPAC name is (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.

Molecular Properties

Compound Name(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
PubChem CID110201598
Molecular FormulaC21H29N3O
Molecular Weight339.48 g/mol
Exact Mass339.23
IUPAC Name(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one
SMILESCn1cc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)c2ccccc21
InChIInChI=1S/C21H29N3O/c1-23-14-16(17-8-3-4-10-19(17)23)15-24-13-6-2-5-12-22-21(25)18-9-7-11-20(18)24/h3-4,8,10,14,18,20H,2,5-7,9,11-13,15H2,1H3,(H,22,25)/t18-,20+/m1/s1
InChIKeyJFCIRPHVNZZCSB-QUCCMNQESA-N
XLogP3.45
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The IUPAC name of (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one (CID 110201598) is (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one.
What is the SMILES notation for (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The canonical SMILES for (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is Cn1cc(CN2CCCCCNC(=O)[C@@H]3CCC[C@@H]32)c2ccccc21.
What is the InChIKey of (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
The InChIKey is JFCIRPHVNZZCSB-QUCCMNQESA-N. The full InChI is InChI=1S/C21H29N3O/c1-23-14-16(17-8-3-4-10-19(17)23)15-24-13-6-2-5-12-22-21(25)18-9-7-11-20(18)24/h3-4,8,10,14,18,20H,2,5-7,9,11-13,15H2,1H3,(H,22,25)/t18-,20+/m1/s1.
What are the key properties of (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one?
(8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one has a molecular weight of 339.48 g/mol, XLogP of 3.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8aR,11aS)-1-[(1-methylindol-3-yl)methyl]-3,4,5,6,7,8a,9,10,11,11a-decahydro-2H-cyclopenta[b][1,5]diazecin-8-one is sourced from PubChem (CID 110201598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).