(E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid

C18H22N2O4 — CID 10336750

IUPAC(E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)cc2c(C(N)=O)c[nH]c2c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C18H22N2O4/c1-10(5-7-15(21)22)4-6-12-16-13(8-11(2)17(12)24-3)14(9-20-16)18(19)23/h4,8-9,20H,5-7H2,1-3H3,(H2,19,23)(H,21,22)/b10-4+
InChIKeyQFVBBLUSMZUALK-ONNFQVAWSA-N
MW330.38 g/mol
LogP2.94
Rot. Bonds7

About (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid

(E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid (PubChem CID 10336750) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid.

Molecular Properties

Compound Name(E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid
PubChem CID10336750
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name(E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid
SMILESCOc1c(C)cc2c(C(N)=O)c[nH]c2c1C/C=C(\C)CCC(=O)O
InChIInChI=1S/C18H22N2O4/c1-10(5-7-15(21)22)4-6-12-16-13(8-11(2)17(12)24-3)14(9-20-16)18(19)23/h4,8-9,20H,5-7H2,1-3H3,(H2,19,23)(H,21,22)/b10-4+
InChIKeyQFVBBLUSMZUALK-ONNFQVAWSA-N
XLogP2.94
TPSA105.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid?
The IUPAC name of (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid (CID 10336750) is (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid.
What is the SMILES notation for (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid?
The canonical SMILES for (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid is COc1c(C)cc2c(C(N)=O)c[nH]c2c1C/C=C(\C)CCC(=O)O.
What is the InChIKey of (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid?
The InChIKey is QFVBBLUSMZUALK-ONNFQVAWSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-10(5-7-15(21)22)4-6-12-16-13(8-11(2)17(12)24-3)14(9-20-16)18(19)23/h4,8-9,20H,5-7H2,1-3H3,(H2,19,23)(H,21,22)/b10-4+.
What are the key properties of (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid?
(E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid has a molecular weight of 330.38 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-6-(3-carbamoyl-6-methoxy-5-methyl-1H-indol-7-yl)-4-methylhex-4-enoic acid is sourced from PubChem (CID 10336750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).