3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one

C37H26N6O3 — CID 123223103

IUPAC3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one
SMILESCc1c(-c2cc(-c3ccc4c(c3)[nH]c3c(-c5cc[nH]c5)c(C)c(=O)[nH]c34)cc(-c3ccno3)c2)c2[nH]c3ccccc3c2[nH]c1=O
InChIInChI=1S/C37H26N6O3/c1-18-30(21-9-11-38-17-21)34-33(43-36(18)44)26-8-7-20(16-28(26)41-34)22-13-23(29-10-12-39-46-29)15-24(14-22)31-19(2)37(45)42-32-25-5-3-4-6-27(25)40-35(31)32/h3-17,38,40-41H,1-2H3,(H,42,45)(H,43,44)
InChIKeyMXMRQSAJYLTGOA-UHFFFAOYSA-N
MW602.65 g/mol
LogP7.93
Rot. Bonds4

About 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one

3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one (PubChem CID 123223103) has the molecular formula C37H26N6O3 and a molecular weight of 602.65 g/mol. Its IUPAC name is 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one.

Molecular Properties

Compound Name3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one
PubChem CID123223103
Molecular FormulaC37H26N6O3
Molecular Weight602.65 g/mol
Exact Mass602.21
IUPAC Name3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one
SMILESCc1c(-c2cc(-c3ccc4c(c3)[nH]c3c(-c5cc[nH]c5)c(C)c(=O)[nH]c34)cc(-c3ccno3)c2)c2[nH]c3ccccc3c2[nH]c1=O
InChIInChI=1S/C37H26N6O3/c1-18-30(21-9-11-38-17-21)34-33(43-36(18)44)26-8-7-20(16-28(26)41-34)22-13-23(29-10-12-39-46-29)15-24(14-22)31-19(2)37(45)42-32-25-5-3-4-6-27(25)40-35(31)32/h3-17,38,40-41H,1-2H3,(H,42,45)(H,43,44)
InChIKeyMXMRQSAJYLTGOA-UHFFFAOYSA-N
XLogP7.93
TPSA139.12 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.65
LogP ≤ 57.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-2-[(R)-2-[(3,5-Dimethyl-benzoyl)-methyl-amino]-3-(4-isoxazol-5-yl-phenyl)-propionylamino]-3-(1H-indol-3-yl)-propionic acid
CID 44311701
N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethyl)-2-oxo-2-(prop-2-ene-1-sulfonylamino)-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311692
N-[(2R)-1-[[(2S)-3-(1H-indol-3-yl)-1-oxo-1-[[(E)-prop-1-enyl]sulfonylamino]propan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311726
N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethyl)-2-oxo-2-(propane-1-sulfonylamino)-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311727
N-[(2R)-1-[[(2S)-1-(ethenylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311728
N-[(R)-1-[(S)-2-(Butane-1-sulfonylamino)-1-(1H-indol-3-ylmethyl)-2-oxo-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311804
N-[(R)-1-[(S)-1-(1H-Indol-3-ylmethyl)-2-oxo-2-(propane-2-sulfonylamino)-ethylcarbamoyl]-2-(4-isoxazol-5-yl-phenyl)-ethyl]-3,5,N-trimethyl-benzamide
CID 44311805
N-[(2R)-1-[[(2S)-1-(ethylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311838
N-[(2R)-1-[[(2S)-1-(benzylsulfonylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-[4-(1,2-oxazol-5-yl)phenyl]-1-oxopropan-2-yl]-N,3,5-trimethylbenzamide
CID 44311850
N-[1-[1-(1H-indol-7-ylmethyl)pyrrolidin-3-yl]-2,3-dihydroindol-5-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 44528369
(S)-(4-(1H-indole-6-carbonyl)-3-methylpiperazin-1-yl)(4-(3,5-dimethylisoxazol-4-yl)phenyl)methanone
CID 46880813
N-[3-(1H-indol-3-ylmethylamino)propyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 60167683

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one?
The IUPAC name of 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one (CID 123223103) is 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one.
What is the SMILES notation for 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one?
The canonical SMILES for 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one is Cc1c(-c2cc(-c3ccc4c(c3)[nH]c3c(-c5cc[nH]c5)c(C)c(=O)[nH]c34)cc(-c3ccno3)c2)c2[nH]c3ccccc3c2[nH]c1=O.
What is the InChIKey of 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one?
The InChIKey is MXMRQSAJYLTGOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N6O3/c1-18-30(21-9-11-38-17-21)34-33(43-36(18)44)26-8-7-20(16-28(26)41-34)22-13-23(29-10-12-39-46-29)15-24(14-22)31-19(2)37(45)42-32-25-5-3-4-6-27(25)40-35(31)32/h3-17,38,40-41H,1-2H3,(H,42,45)(H,43,44).
What are the key properties of 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one?
3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one has a molecular weight of 602.65 g/mol, XLogP of 7.93, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[3-(3-methyl-2-oxo-1,5-dihydropyrido[3,2-b]indol-4-yl)-5-(1,2-oxazol-5-yl)phenyl]-4-(1H-pyrrol-3-yl)-1,5-dihydropyrido[3,2-b]indol-2-one is sourced from PubChem (CID 123223103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).