4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid

C44H49ClN7O4+ — CID 123157750

IUPAC4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid
SMILESCCOC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cc[n+](CN2CCc3c(c4cc(C)ccc4n3CC(CC(=O)O)c3ccncc3)C2)cn1
InChIInChI=1S/C44H48ClN7O4/c1-4-56-44(55)21-32(24-52-40-8-6-33(45)22-35(40)36-25-48(3)16-12-41(36)52)38-11-17-50(27-47-38)28-49-18-13-42-37(26-49)34-19-29(2)5-7-39(34)51(42)23-31(20-43(53)54)30-9-14-46-15-10-30/h5-11,14-15,17,19,22,27,31-32H,4,12-13,16,18,20-21,23-26,28H2,1-3H3/p+1
InChIKeyQSHXWHKPVAWQAC-UHFFFAOYSA-O
MW775.37 g/mol
LogP6.63
Rot. Bonds13

About 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid

4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid (PubChem CID 123157750) has the molecular formula C44H49ClN7O4+ and a molecular weight of 775.37 g/mol. Its IUPAC name is 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid
PubChem CID123157750
Molecular FormulaC44H49ClN7O4+
Molecular Weight775.37 g/mol
Exact Mass774.35
IUPAC Name4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid
SMILESCCOC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cc[n+](CN2CCc3c(c4cc(C)ccc4n3CC(CC(=O)O)c3ccncc3)C2)cn1
InChIInChI=1S/C44H48ClN7O4/c1-4-56-44(55)21-32(24-52-40-8-6-33(45)22-35(40)36-25-48(3)16-12-41(36)52)38-11-17-50(27-47-38)28-49-18-13-42-37(26-49)34-19-29(2)5-7-39(34)51(42)23-31(20-43(53)54)30-9-14-46-15-10-30/h5-11,14-15,17,19,22,27,31-32H,4,12-13,16,18,20-21,23-26,28H2,1-3H3/p+1
InChIKeyQSHXWHKPVAWQAC-UHFFFAOYSA-O
XLogP6.63
TPSA109.60 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.37
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-3-pyrimidin-4-ylbutanoate
CID 50942884
5-(5,5-dimethyl-2-pyridin-4-ylhexyl)-2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indole
CID 151443430
4-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N,N-dimethyl-3-pyridin-4-ylbutan-1-amine;methane
CID 158933310
3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-N,N-dimethyl-2-pyridin-4-ylpropanamide
CID 71275661
tert-butyl 3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanoate;methane
CID 158497005
[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethyl] pyrrolidine-1-carboxylate
CID 73297061
2-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-1-pyridin-4-ylethanol
CID 59368152
N-tert-butyl-3-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-2-pyridin-4-ylpropanamide;methane
CID 162051484
(E)-4-[2-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-1-pyridin-4-ylethoxy]but-2-enoic acid
CID 90042707
4-(9-chloro-3-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl)-N-methyl-3-pyrimidin-4-ylbutanamide
CID 59368469
propan-2-yl 4-(6-chloro-2-methyl-3,4-dihydro-1H-pyrido[3,4-b]indol-9-yl)-3-(6-methyl-3-pyridinyl)butanoate
CID 51035942
ethyl 2-(2,9-dimethyl-1,3,4,5-tetrahydroazepino[4,3-b]indol-6-yl)acetate
CID 58159547

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid?
The IUPAC name of 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid (CID 123157750) is 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid.
What is the SMILES notation for 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid?
The canonical SMILES for 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid is CCOC(=O)CC(Cn1c2c(c3cc(Cl)ccc31)CN(C)CC2)c1cc[n+](CN2CCc3c(c4cc(C)ccc4n3CC(CC(=O)O)c3ccncc3)C2)cn1.
What is the InChIKey of 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid?
The InChIKey is QSHXWHKPVAWQAC-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H48ClN7O4/c1-4-56-44(55)21-32(24-52-40-8-6-33(45)22-35(40)36-25-48(3)16-12-41(36)52)38-11-17-50(27-47-38)28-49-18-13-42-37(26-49)34-19-29(2)5-7-39(34)51(42)23-31(20-43(53)54)30-9-14-46-15-10-30/h5-11,14-15,17,19,22,27,31-32H,4,12-13,16,18,20-21,23-26,28H2,1-3H3/p+1.
What are the key properties of 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid?
4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid has a molecular weight of 775.37 g/mol, XLogP of 6.63, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[1-(8-chloro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-ethoxy-4-oxobutan-2-yl]pyrimidin-1-ium-1-yl]methyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-3-pyridin-4-ylbutanoic acid is sourced from PubChem (CID 123157750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).