(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone

C21H27N2O3P — CID 167930838

IUPAC(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1oc(P(C)(C)=O)cc1C
InChIInChI=1S/C21H27N2O3P/c1-13-6-7-17-15(10-13)16-12-22(3)9-8-18(16)23(17)21(24)20-14(2)11-19(26-20)27(4,5)25/h6-7,10-11,16,18H,8-9,12H2,1-5H3
InChIKeyLGVORQYWANEMBN-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.59
Rot. Bonds2

About (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone

(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone (PubChem CID 167930838) has the molecular formula C21H27N2O3P and a molecular weight of 386.43 g/mol. Its IUPAC name is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone
PubChem CID167930838
Molecular FormulaC21H27N2O3P
Molecular Weight386.43 g/mol
Exact Mass386.18
IUPAC Name(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone
SMILESCc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1oc(P(C)(C)=O)cc1C
InChIInChI=1S/C21H27N2O3P/c1-13-6-7-17-15(10-13)16-12-22(3)9-8-18(16)23(17)21(24)20-14(2)11-19(26-20)27(4,5)25/h6-7,10-11,16,18H,8-9,12H2,1-5H3
InChIKeyLGVORQYWANEMBN-UHFFFAOYSA-N
XLogP3.59
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone?
The IUPAC name of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone (CID 167930838) is (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone.
What is the SMILES notation for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone?
The canonical SMILES for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone is Cc1ccc2c(c1)C1CN(C)CCC1N2C(=O)c1oc(P(C)(C)=O)cc1C.
What is the InChIKey of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone?
The InChIKey is LGVORQYWANEMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N2O3P/c1-13-6-7-17-15(10-13)16-12-22(3)9-8-18(16)23(17)21(24)20-14(2)11-19(26-20)27(4,5)25/h6-7,10-11,16,18H,8-9,12H2,1-5H3.
What are the key properties of (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone?
(2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone has a molecular weight of 386.43 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl)-(5-dimethylphosphoryl-3-methylfuran-2-yl)methanone is sourced from PubChem (CID 167930838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).