benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate

C24H27N3O2 — CID 22857296

IUPACbenzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate
SMILESCN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C24H27N3O2/c1-27-14-17(12-26-24(28)29-15-16-6-3-2-4-7-16)10-20-19-8-5-9-21-23(19)18(13-25-21)11-22(20)27/h2-9,13,17,20,22,25H,10-12,14-15H2,1H3,(H,26,28)/t17-,20+,22+/m0/s1
InChIKeyREJFPXMKRRYBSC-UCNVEGJOSA-N
MW389.50 g/mol
LogP4.05
Rot. Bonds4

About benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate

benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate (PubChem CID 22857296) has the molecular formula C24H27N3O2 and a molecular weight of 389.50 g/mol. Its IUPAC name is benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate
PubChem CID22857296
Molecular FormulaC24H27N3O2
Molecular Weight389.50 g/mol
Exact Mass389.21
IUPAC Namebenzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate
SMILESCN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C24H27N3O2/c1-27-14-17(12-26-24(28)29-15-16-6-3-2-4-7-16)10-20-19-8-5-9-21-23(19)18(13-25-21)11-22(20)27/h2-9,13,17,20,22,25H,10-12,14-15H2,1H3,(H,26,28)/t17-,20+,22+/m0/s1
InChIKeyREJFPXMKRRYBSC-UCNVEGJOSA-N
XLogP4.05
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.50
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate (CID 22857296) is benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate is CN1C[C@H](CNC(=O)OCc2ccccc2)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate?
The InChIKey is REJFPXMKRRYBSC-UCNVEGJOSA-N. The full InChI is InChI=1S/C24H27N3O2/c1-27-14-17(12-26-24(28)29-15-16-6-3-2-4-7-16)10-20-19-8-5-9-21-23(19)18(13-25-21)11-22(20)27/h2-9,13,17,20,22,25H,10-12,14-15H2,1H3,(H,26,28)/t17-,20+,22+/m0/s1.
What are the key properties of benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate?
benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate has a molecular weight of 389.50 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]carbamate is sourced from PubChem (CID 22857296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).