2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

C32H34ClN5O4 — CID 174110027

IUPAC2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
SMILESCOCCCc1c2n(c3c(-c4c(C)nn(C)c4C)c(Cl)ccc13)[C@H](C)CN(c1cc3cc(C(=O)O)ccc3n1C)C2=O
InChIInChI=1S/C32H34ClN5O4/c1-17-16-37(26-15-21-14-20(32(40)41)9-12-25(21)35(26)4)31(39)30-22(8-7-13-42-6)23-10-11-24(33)28(29(23)38(17)30)27-18(2)34-36(5)19(27)3/h9-12,14-15,17H,7-8,13,16H2,1-6H3,(H,40,41)/t17-/m1/s1
InChIKeySHSZVLVVZAMIME-QGZVFWFLSA-N
MW588.11 g/mol
LogP6.30
Rot. Bonds7

About 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (PubChem CID 174110027) has the molecular formula C32H34ClN5O4 and a molecular weight of 588.11 g/mol. Its IUPAC name is 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
PubChem CID174110027
Molecular FormulaC32H34ClN5O4
Molecular Weight588.11 g/mol
Exact Mass587.23
IUPAC Name2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid
SMILESCOCCCc1c2n(c3c(-c4c(C)nn(C)c4C)c(Cl)ccc13)[C@H](C)CN(c1cc3cc(C(=O)O)ccc3n1C)C2=O
InChIInChI=1S/C32H34ClN5O4/c1-17-16-37(26-15-21-14-20(32(40)41)9-12-25(21)35(26)4)31(39)30-22(8-7-13-42-6)23-10-11-24(33)28(29(23)38(17)30)27-18(2)34-36(5)19(27)3/h9-12,14-15,17H,7-8,13,16H2,1-6H3,(H,40,41)/t17-/m1/s1
InChIKeySHSZVLVVZAMIME-QGZVFWFLSA-N
XLogP6.30
TPSA94.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.11
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?
The IUPAC name of 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid (CID 174110027) is 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid.
What is the SMILES notation for 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?
The canonical SMILES for 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid is COCCCc1c2n(c3c(-c4c(C)nn(C)c4C)c(Cl)ccc13)[C@H](C)CN(c1cc3cc(C(=O)O)ccc3n1C)C2=O.
What is the InChIKey of 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?
The InChIKey is SHSZVLVVZAMIME-QGZVFWFLSA-N. The full InChI is InChI=1S/C32H34ClN5O4/c1-17-16-37(26-15-21-14-20(32(40)41)9-12-25(21)35(26)4)31(39)30-22(8-7-13-42-6)23-10-11-24(33)28(29(23)38(17)30)27-18(2)34-36(5)19(27)3/h9-12,14-15,17H,7-8,13,16H2,1-6H3,(H,40,41)/t17-/m1/s1.
What are the key properties of 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid?
2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid has a molecular weight of 588.11 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4R)-7-chloro-10-(3-methoxypropyl)-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid is sourced from PubChem (CID 174110027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).