7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid

C47H45Cl2N5O6 — CID 166730307

IUPAC7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc(N2CC(C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(COCc6ccccc6)nc5C)c43)C2=O)c2[nH]c(C(=O)O)cc12
InChIInChI=1S/C47H45Cl2N5O6/c1-25-19-31(20-26(2)42(25)49)60-18-10-13-32-33-14-15-35(48)41(40-28(4)50-39(51-29(40)5)24-59-23-30-11-8-7-9-12-30)44(33)54-27(3)22-53(46(55)45(32)54)37-16-17-38(58-6)34-21-36(47(56)57)52-43(34)37/h7-9,11-12,14-17,19-21,27,52H,10,13,18,22-24H2,1-6H3,(H,56,57)
InChIKeyPFWGDGTYLAWQQO-UHFFFAOYSA-N
MW846.81 g/mol
LogP10.78
Rot. Bonds13

About 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid

7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid (PubChem CID 166730307) has the molecular formula C47H45Cl2N5O6 and a molecular weight of 846.81 g/mol. Its IUPAC name is 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid
PubChem CID166730307
Molecular FormulaC47H45Cl2N5O6
Molecular Weight846.81 g/mol
Exact Mass845.27
IUPAC Name7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid
SMILESCOc1ccc(N2CC(C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(COCc6ccccc6)nc5C)c43)C2=O)c2[nH]c(C(=O)O)cc12
InChIInChI=1S/C47H45Cl2N5O6/c1-25-19-31(20-26(2)42(25)49)60-18-10-13-32-33-14-15-35(48)41(40-28(4)50-39(51-29(40)5)24-59-23-30-11-8-7-9-12-30)44(33)54-27(3)22-53(46(55)45(32)54)37-16-17-38(58-6)34-21-36(47(56)57)52-43(34)37/h7-9,11-12,14-17,19-21,27,52H,10,13,18,22-24H2,1-6H3,(H,56,57)
InChIKeyPFWGDGTYLAWQQO-UHFFFAOYSA-N
XLogP10.78
TPSA131.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.81
LogP ≤ 510.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid?
The IUPAC name of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid (CID 166730307) is 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid.
What is the SMILES notation for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid?
The canonical SMILES for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid is COc1ccc(N2CC(C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(COCc6ccccc6)nc5C)c43)C2=O)c2[nH]c(C(=O)O)cc12.
What is the InChIKey of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid?
The InChIKey is PFWGDGTYLAWQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45Cl2N5O6/c1-25-19-31(20-26(2)42(25)49)60-18-10-13-32-33-14-15-35(48)41(40-28(4)50-39(51-29(40)5)24-59-23-30-11-8-7-9-12-30)44(33)54-27(3)22-53(46(55)45(32)54)37-16-17-38(58-6)34-21-36(47(56)57)52-43(34)37/h7-9,11-12,14-17,19-21,27,52H,10,13,18,22-24H2,1-6H3,(H,56,57).
What are the key properties of 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid?
7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid has a molecular weight of 846.81 g/mol, XLogP of 10.78, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-6-[4,6-dimethyl-2-(phenylmethoxymethyl)pyrimidin-5-yl]-4-methyl-1-oxo-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methoxy-1H-indole-2-carboxylic acid is sourced from PubChem (CID 166730307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).