3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

C30H29N5O3 — CID 135263970

IUPAC3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc5[nH]ccc5c3)CC4)ccc21
InChIInChI=1S/C30H29N5O3/c1-3-35-27-9-7-24(18(2)29(27)32-33-35)25(16-28(36)37)20-5-4-19-11-13-34(17-23(19)14-20)30(38)22-6-8-26-21(15-22)10-12-31-26/h4-10,12,14-15,25,31H,3,11,13,16-17H2,1-2H3,(H,36,37)
InChIKeyQIWSOWARXHQTLM-UHFFFAOYSA-N
MW507.59 g/mol
LogP5.05
Rot. Bonds6

About 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid

3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (PubChem CID 135263970) has the molecular formula C30H29N5O3 and a molecular weight of 507.59 g/mol. Its IUPAC name is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.

Molecular Properties

Compound Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
PubChem CID135263970
Molecular FormulaC30H29N5O3
Molecular Weight507.59 g/mol
Exact Mass507.23
IUPAC Name3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
SMILESCCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc5[nH]ccc5c3)CC4)ccc21
InChIInChI=1S/C30H29N5O3/c1-3-35-27-9-7-24(18(2)29(27)32-33-35)25(16-28(36)37)20-5-4-19-11-13-34(17-23(19)14-20)30(38)22-6-8-26-21(15-22)10-12-31-26/h4-10,12,14-15,25,31H,3,11,13,16-17H2,1-2H3,(H,36,37)
InChIKeyQIWSOWARXHQTLM-UHFFFAOYSA-N
XLogP5.05
TPSA104.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.59
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-3-[2-(3,4-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263808
3-[2-(4-ethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 142441379
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 142441353
3-(2-benzoyl-1,3,4,5-tetrahydro-2-benzazepin-8-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263834
(3S)-3-[2-(2,6-diethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263941
(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(2-methylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 158470365
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(naphthalene-2-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 135275559
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-[2-(trifluoromethyl)benzoyl]-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid
CID 135263845
ethyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(4-propylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
CID 142441352
3,5-dimethylbenzoic acid;3-[2-(3,5-dimethylbenzoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid;methane;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate
CID 157462033
3-(2-benzoyl-5-nitro-3,4-dihydro-1H-isoquinolin-7-yl)-3-(1-ethyl-4-methylbenzotriazol-5-yl)propanoic acid
CID 135263956
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid;methyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-(1,2,3,4-tetrahydroisoquinolin-7-yl)propanoate;1-methylpyrazole-4-carboxylic acid
CID 163674580

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The IUPAC name of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid (CID 135263970) is 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid.
What is the SMILES notation for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The canonical SMILES for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is CCn1nnc2c(C)c(C(CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccc5[nH]ccc5c3)CC4)ccc21.
What is the InChIKey of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
The InChIKey is QIWSOWARXHQTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O3/c1-3-35-27-9-7-24(18(2)29(27)32-33-35)25(16-28(36)37)20-5-4-19-11-13-34(17-23(19)14-20)30(38)22-6-8-26-21(15-22)10-12-31-26/h4-10,12,14-15,25,31H,3,11,13,16-17H2,1-2H3,(H,36,37).
What are the key properties of 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid?
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid has a molecular weight of 507.59 g/mol, XLogP of 5.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[2-(1H-indole-5-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoic acid is sourced from PubChem (CID 135263970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).