4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide

C48H58N8O2 — CID 123873484

IUPAC4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide
SMILESCNC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(CCN2CCc3c(c4cc(C)ccc4n3CC(CC(=O)NC)c3ccnc(C)c3)C2)nc1
InChIInChI=1S/C48H58N8O2/c1-31-7-11-43-39(21-31)41-29-53(6)18-15-45(41)56(43)28-37(25-48(58)50-5)35-9-10-38(52-26-35)14-19-54-20-16-46-42(30-54)40-22-32(2)8-12-44(40)55(46)27-36(24-47(57)49-4)34-13-17-51-33(3)23-34/h7-13,17,21-23,26,36-37H,14-16,18-20,24-25,27-30H2,1-6H3,(H,49,57)(H,50,58)
InChIKeyYCEOFIJPDVLXCF-UHFFFAOYSA-N
MW779.05 g/mol
LogP6.74
Rot. Bonds13

About 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide

4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide (PubChem CID 123873484) has the molecular formula C48H58N8O2 and a molecular weight of 779.05 g/mol. Its IUPAC name is 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide.

Molecular Properties

Compound Name4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide
PubChem CID123873484
Molecular FormulaC48H58N8O2
Molecular Weight779.05 g/mol
Exact Mass778.47
IUPAC Name4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide
SMILESCNC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(CCN2CCc3c(c4cc(C)ccc4n3CC(CC(=O)NC)c3ccnc(C)c3)C2)nc1
InChIInChI=1S/C48H58N8O2/c1-31-7-11-43-39(21-31)41-29-53(6)18-15-45(41)56(43)28-37(25-48(58)50-5)35-9-10-38(52-26-35)14-19-54-20-16-46-42(30-54)40-22-32(2)8-12-44(40)55(46)27-36(24-47(57)49-4)34-13-17-51-33(3)23-34/h7-13,17,21-23,26,36-37H,14-16,18-20,24-25,27-30H2,1-6H3,(H,49,57)(H,50,58)
InChIKeyYCEOFIJPDVLXCF-UHFFFAOYSA-N
XLogP6.74
TPSA100.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.05
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide with MolForge

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Related Compounds

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CID 127757
3-(1,5-Dimethyl-1H-indol-3-yl)-4-(1-methyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione
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Bisindolylmaleimide deriv. 5b
CID 5327736
Bisindolylmaleimide deriv. 9c
CID 5327739
Bisindolylmaleimide deriv. 9d
CID 5327740
Bisindolylmaleimide deriv. 9e
CID 5327741

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide?
The IUPAC name of 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide (CID 123873484) is 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide.
What is the SMILES notation for 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide?
The canonical SMILES for 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide is CNC(=O)CC(Cn1c2c(c3cc(C)ccc31)CN(C)CC2)c1ccc(CCN2CCc3c(c4cc(C)ccc4n3CC(CC(=O)NC)c3ccnc(C)c3)C2)nc1.
What is the InChIKey of 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide?
The InChIKey is YCEOFIJPDVLXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N8O2/c1-31-7-11-43-39(21-31)41-29-53(6)18-15-45(41)56(43)28-37(25-48(58)50-5)35-9-10-38(52-26-35)14-19-54-20-16-46-42(30-54)40-22-32(2)8-12-44(40)55(46)27-36(24-47(57)49-4)34-13-17-51-33(3)23-34/h7-13,17,21-23,26,36-37H,14-16,18-20,24-25,27-30H2,1-6H3,(H,49,57)(H,50,58).
What are the key properties of 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide?
4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide has a molecular weight of 779.05 g/mol, XLogP of 6.74, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[5-[1-(2,8-dimethyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)-4-(methylamino)-4-oxobutan-2-yl]-2-pyridinyl]ethyl]-8-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]-N-methyl-3-(2-methyl-4-pyridinyl)butanamide is sourced from PubChem (CID 123873484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).