3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

C24H34N2O3 — CID 10318693

IUPAC3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCC(C)Cn1cc2c3c(cccc31)C1C[C@@H](C(=O)OC(C)C(C)O)CN(C)C1C2
InChIInChI=1S/C24H34N2O3/c1-14(2)11-26-13-17-10-22-20(19-7-6-8-21(26)23(17)19)9-18(12-25(22)5)24(28)29-16(4)15(3)27/h6-8,13-16,18,20,22,27H,9-12H2,1-5H3/t15?,16?,18-,20?,22?/m1/s1
InChIKeyNRMCOBVLHDZQFD-BYTAYRRMSA-N
MW398.55 g/mol
LogP3.57
Rot. Bonds5

About 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate

3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (PubChem CID 10318693) has the molecular formula C24H34N2O3 and a molecular weight of 398.55 g/mol. Its IUPAC name is 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.

Molecular Properties

Compound Name3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
PubChem CID10318693
Molecular FormulaC24H34N2O3
Molecular Weight398.55 g/mol
Exact Mass398.26
IUPAC Name3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate
SMILESCC(C)Cn1cc2c3c(cccc31)C1C[C@@H](C(=O)OC(C)C(C)O)CN(C)C1C2
InChIInChI=1S/C24H34N2O3/c1-14(2)11-26-13-17-10-22-20(19-7-6-8-21(26)23(17)19)9-18(12-25(22)5)24(28)29-16(4)15(3)27/h6-8,13-16,18,20,22,27H,9-12H2,1-5H3/t15?,16?,18-,20?,22?/m1/s1
InChIKeyNRMCOBVLHDZQFD-BYTAYRRMSA-N
XLogP3.57
TPSA54.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.55
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The IUPAC name of 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate (CID 10318693) is 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate.
What is the SMILES notation for 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The canonical SMILES for 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is CC(C)Cn1cc2c3c(cccc31)C1C[C@@H](C(=O)OC(C)C(C)O)CN(C)C1C2.
What is the InChIKey of 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
The InChIKey is NRMCOBVLHDZQFD-BYTAYRRMSA-N. The full InChI is InChI=1S/C24H34N2O3/c1-14(2)11-26-13-17-10-22-20(19-7-6-8-21(26)23(17)19)9-18(12-25(22)5)24(28)29-16(4)15(3)27/h6-8,13-16,18,20,22,27H,9-12H2,1-5H3/t15?,16?,18-,20?,22?/m1/s1.
What are the key properties of 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate?
3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate has a molecular weight of 398.55 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxybutan-2-yl (9R)-7-methyl-4-(2-methylpropyl)-6,6a,8,9,10,10a-hexahydroindolo[4,3-fg]quinoline-9-carboxylate is sourced from PubChem (CID 10318693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).