4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid

C38H34N4O8 — CID 123827402

IUPAC4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid
SMILESCC(=O)c1ccc2c(C(=O)OCCC(C)(C(=O)O)N(C)CCOC(=O)c3c4ccc(OCC#N)cc4n4ccccc34)c3ccccn3c2c1
InChIInChI=1S/C38H34N4O8/c1-24(43)25-10-12-27-31(22-25)41-16-6-4-8-29(41)33(27)35(44)49-19-14-38(2,37(46)47)40(3)18-21-50-36(45)34-28-13-11-26(48-20-15-39)23-32(28)42-17-7-5-9-30(34)42/h4-13,16-17,22-23H,14,18-21H2,1-3H3,(H,46,47)
InChIKeyYFBFYWPFJAZZKS-UHFFFAOYSA-N
MW674.71 g/mol
LogP5.78
Rot. Bonds13

About 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid

4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid (PubChem CID 123827402) has the molecular formula C38H34N4O8 and a molecular weight of 674.71 g/mol. Its IUPAC name is 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid
PubChem CID123827402
Molecular FormulaC38H34N4O8
Molecular Weight674.71 g/mol
Exact Mass674.24
IUPAC Name4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid
SMILESCC(=O)c1ccc2c(C(=O)OCCC(C)(C(=O)O)N(C)CCOC(=O)c3c4ccc(OCC#N)cc4n4ccccc34)c3ccccn3c2c1
InChIInChI=1S/C38H34N4O8/c1-24(43)25-10-12-27-31(22-25)41-16-6-4-8-29(41)33(27)35(44)49-19-14-38(2,37(46)47)40(3)18-21-50-36(45)34-28-13-11-26(48-20-15-39)23-32(28)42-17-7-5-9-30(34)42/h4-13,16-17,22-23H,14,18-21H2,1-3H3,(H,46,47)
InChIKeyYFBFYWPFJAZZKS-UHFFFAOYSA-N
XLogP5.78
TPSA152.05 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500674.71
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid with MolForge

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Related Compounds

7-[4-(diethylamino)-2-ethoxyphenyl]-7-(1-ethyl-2-methyl-1H-indol-3-yl)furo[3,4-b]pyridin-5(7H)-one
CID 112170
3-[3-(3,3-Dimethylbutanoyl)-1-[[4-(6-ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]indol-2-yl]-2,2-dimethylpropanoic acid
CID 56850393
3-[1-[[4-(6-Ethoxy-3-pyridinyl)phenyl]methyl]-5-[(5-methyl-2-pyridinyl)methoxy]-3-(2-phenylacetyl)indol-2-yl]-2,2-dimethylpropanoic acid
CID 56850394
Furo[3,4-b]pyridin-5(7H)-one, 7-[4-(diethylamino)-2-(hexyloxy)phenyl]-7-(1-ethyl-2-methyl-1H-indol-3-yl)-
CID 14177719
7-[4-(Diethylamino)-2-ethoxyphenyl]-7-(2-methyl-1-octyl-1h-indol-3-yl)furo[3,4-b]pyridin-5(7h)-one
CID 13878981
Methyl 7-(3-benzoyl-1-ethoxycarbonyl-indolizin-7-yl)-3-(4-methoxybenzoyl)indolizine-1-carboxylate
CID 76325381
[6-Hydroxy-1-(2-morpholin-4-ylethyl)indol-3-yl]-(4-methoxyphenyl)methanone
CID 145986604
Ethyl 3-[(4-fluorobenzyl)oxy]pyrido[1,2-a]indole-10-carboxylate
CID 1484845
2-(Dimethylamino)ethyl 3-hydroxypyrido[1,2-a]indole-10-carboxylate
CID 66667606
3-[1-[4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-5-yl]ethoxy]pyrido[1,2-a]indole-10-carboxylic acid
CID 10005365
2-[1-[3-[3-(4-Fluorobenzoyl)-6-propoxyindol-1-yl]propyl]indol-4-yl]oxy-2-methylpropanoic acid
CID 11272909
2-[1-[3-[3-(4-Fluorobenzoyl)-1,7-dipropylindol-6-yl]oxypropyl]indol-4-yl]oxy-2-methylpropanoic acid
CID 11433376

Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid?
The IUPAC name of 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid (CID 123827402) is 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid.
What is the SMILES notation for 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid?
The canonical SMILES for 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid is CC(=O)c1ccc2c(C(=O)OCCC(C)(C(=O)O)N(C)CCOC(=O)c3c4ccc(OCC#N)cc4n4ccccc34)c3ccccn3c2c1.
What is the InChIKey of 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid?
The InChIKey is YFBFYWPFJAZZKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H34N4O8/c1-24(43)25-10-12-27-31(22-25)41-16-6-4-8-29(41)33(27)35(44)49-19-14-38(2,37(46)47)40(3)18-21-50-36(45)34-28-13-11-26(48-20-15-39)23-32(28)42-17-7-5-9-30(34)42/h4-13,16-17,22-23H,14,18-21H2,1-3H3,(H,46,47).
What are the key properties of 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid?
4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid has a molecular weight of 674.71 g/mol, XLogP of 5.78, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylpyrido[1,2-a]indole-10-carbonyl)oxy-2-[2-[3-(cyanomethoxy)pyrido[1,2-a]indole-10-carbonyl]oxyethyl-methylamino]-2-methylbutanoic acid is sourced from PubChem (CID 123827402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).