[(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea

C20H28N4O — CID 70422464

IUPAC[(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea
SMILESCCCCCn1c(NC(N)=O)c2c3c(cccc31)C1CCCN[C@@H]1C2
InChIInChI=1S/C20H28N4O/c1-2-3-4-11-24-17-9-5-7-14-13-8-6-10-22-16(13)12-15(18(14)17)19(24)23-20(21)25/h5,7,9,13,16,22H,2-4,6,8,10-12H2,1H3,(H3,21,23,25)/t13?,16-/m1/s1
InChIKeyAURGJOQOHMMPNB-FQNRMIAFSA-N
MW340.47 g/mol
LogP3.71
Rot. Bonds5

About [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea

[(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea (PubChem CID 70422464) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea.

Molecular Properties

Compound Name[(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea
PubChem CID70422464
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name[(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea
SMILESCCCCCn1c(NC(N)=O)c2c3c(cccc31)C1CCCN[C@@H]1C2
InChIInChI=1S/C20H28N4O/c1-2-3-4-11-24-17-9-5-7-14-13-8-6-10-22-16(13)12-15(18(14)17)19(24)23-20(21)25/h5,7,9,13,16,22H,2-4,6,8,10-12H2,1H3,(H3,21,23,25)/t13?,16-/m1/s1
InChIKeyAURGJOQOHMMPNB-FQNRMIAFSA-N
XLogP3.71
TPSA72.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea?
The IUPAC name of [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea (CID 70422464) is [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea.
What is the SMILES notation for [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea?
The canonical SMILES for [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea is CCCCCn1c(NC(N)=O)c2c3c(cccc31)C1CCCN[C@@H]1C2.
What is the InChIKey of [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea?
The InChIKey is AURGJOQOHMMPNB-FQNRMIAFSA-N. The full InChI is InChI=1S/C20H28N4O/c1-2-3-4-11-24-17-9-5-7-14-13-8-6-10-22-16(13)12-15(18(14)17)19(24)23-20(21)25/h5,7,9,13,16,22H,2-4,6,8,10-12H2,1H3,(H3,21,23,25)/t13?,16-/m1/s1.
What are the key properties of [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea?
[(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea has a molecular weight of 340.47 g/mol, XLogP of 3.71, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6aR)-4-pentyl-6a,7,8,9,10,10a-hexahydro-6H-indolo[4,3-fg]quinolin-5-yl]urea is sourced from PubChem (CID 70422464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).