2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid

C20H19N5O3 — CID 123914703

IUPAC2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(-c1cc3c([nH]1)N=CC1=CNN(C)C13)cn2CC(=O)O
InChIInChI=1S/C20H19N5O3/c1-24-19-11(8-22-24)7-21-20-14(19)6-16(23-20)15-9-25(10-18(26)27)17-4-3-12(28-2)5-13(15)17/h3-9,19,22-23H,10H2,1-2H3,(H,26,27)
InChIKeyXLNZPDXEEWLCSX-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.82
Rot. Bonds4

About 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid

2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid (PubChem CID 123914703) has the molecular formula C20H19N5O3 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid
PubChem CID123914703
Molecular FormulaC20H19N5O3
Molecular Weight377.40 g/mol
Exact Mass377.15
IUPAC Name2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid
SMILESCOc1ccc2c(c1)c(-c1cc3c([nH]1)N=CC1=CNN(C)C13)cn2CC(=O)O
InChIInChI=1S/C20H19N5O3/c1-24-19-11(8-22-24)7-21-20-14(19)6-16(23-20)15-9-25(10-18(26)27)17-4-3-12(28-2)5-13(15)17/h3-9,19,22-23H,10H2,1-2H3,(H,26,27)
InChIKeyXLNZPDXEEWLCSX-UHFFFAOYSA-N
XLogP2.82
TPSA94.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid with MolForge

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Related Compounds

11-(5-methoxy-1-propan-2-ylindol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraene
CID 123144372
11-(5-methoxy-1-methylindazol-3-yl)-3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraene
CID 137098996
2-[3-(cyanomethyl)-5-methoxyindol-1-yl]acetic acid
CID 125264524
N-(3-ethoxypropyl)-2-[5-methoxy-3-(7-methyl-1H-indol-2-yl)indol-1-yl]acetamide
CID 142197351
N-cyclohexyl-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]acetamide
CID 22477379
2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-1-piperidin-1-ylethanone
CID 22477443
2-[3-[1,1-dioxo-2-(2-phenylethyl)-3H-1,2-benzothiazol-3-yl]-5-methoxyindol-1-yl]acetic acid
CID 59753843
2-[3-[(4-ethoxyphenyl)methyl]-6-methoxy-4-oxoquinolin-1-yl]acetic acid
CID 141141313
N-[2-(dimethylamino)ethyl]-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-methylacetamide
CID 22477228
2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]-N-(2-methylcyclohexyl)acetamide
CID 22477244
N-(1-methoxypropan-2-yl)-2-[5-methoxy-3-(1H-pyrrolo[2,3-b]pyridin-2-yl)indol-1-yl]acetamide
CID 22477500
5-(5-methoxy-1-methylindol-3-yl)-1-methylpyrazole-3-carboxylic acid
CID 115108277

Frequently Asked Questions

What is the IUPAC name of 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid?
The IUPAC name of 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid (CID 123914703) is 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid?
The canonical SMILES for 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid is COc1ccc2c(c1)c(-c1cc3c([nH]1)N=CC1=CNN(C)C13)cn2CC(=O)O.
What is the InChIKey of 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid?
The InChIKey is XLNZPDXEEWLCSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3/c1-24-19-11(8-22-24)7-21-20-14(19)6-16(23-20)15-9-25(10-18(26)27)17-4-3-12(28-2)5-13(15)17/h3-9,19,22-23H,10H2,1-2H3,(H,26,27).
What are the key properties of 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid?
2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid has a molecular weight of 377.40 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methoxy-3-(3-methyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1(9),5,7,11-tetraen-11-yl)indol-1-yl]acetic acid is sourced from PubChem (CID 123914703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).