2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline

C36H29N5O — CID 137099464

IUPAC2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline
SMILESCOc1cc(-c2[nH]c3ncccc3c2C2=Nc3ccccc3C2(C)C)cc2c(-c3cc(C)c4ccccc4n3)c[nH]c12
InChIInChI=1S/C36H29N5O/c1-20-16-29(39-27-13-7-5-10-22(20)27)25-19-38-33-24(25)17-21(18-30(33)42-4)32-31(23-11-9-15-37-35(23)41-32)34-36(2,3)26-12-6-8-14-28(26)40-34/h5-19,38H,1-4H3,(H,37,41)
InChIKeyHSVGAIQHBDMQIB-UHFFFAOYSA-N
MW547.66 g/mol
LogP8.66
Rot. Bonds4

About 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline

2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline (PubChem CID 137099464) has the molecular formula C36H29N5O and a molecular weight of 547.66 g/mol. Its IUPAC name is 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline.

Molecular Properties

Compound Name2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline
PubChem CID137099464
Molecular FormulaC36H29N5O
Molecular Weight547.66 g/mol
Exact Mass547.24
IUPAC Name2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline
SMILESCOc1cc(-c2[nH]c3ncccc3c2C2=Nc3ccccc3C2(C)C)cc2c(-c3cc(C)c4ccccc4n3)c[nH]c12
InChIInChI=1S/C36H29N5O/c1-20-16-29(39-27-13-7-5-10-22(20)27)25-19-38-33-24(25)17-21(18-30(33)42-4)32-31(23-11-9-15-37-35(23)41-32)34-36(2,3)26-12-6-8-14-28(26)40-34/h5-19,38H,1-4H3,(H,37,41)
InChIKeyHSVGAIQHBDMQIB-UHFFFAOYSA-N
XLogP8.66
TPSA78.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline?
The IUPAC name of 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline (CID 137099464) is 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline.
What is the SMILES notation for 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline?
The canonical SMILES for 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline is COc1cc(-c2[nH]c3ncccc3c2C2=Nc3ccccc3C2(C)C)cc2c(-c3cc(C)c4ccccc4n3)c[nH]c12.
What is the InChIKey of 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline?
The InChIKey is HSVGAIQHBDMQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H29N5O/c1-20-16-29(39-27-13-7-5-10-22(20)27)25-19-38-33-24(25)17-21(18-30(33)42-4)32-31(23-11-9-15-37-35(23)41-32)34-36(2,3)26-12-6-8-14-28(26)40-34/h5-19,38H,1-4H3,(H,37,41).
What are the key properties of 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline?
2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline has a molecular weight of 547.66 g/mol, XLogP of 8.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1H-indol-3-yl]-4-methylquinoline is sourced from PubChem (CID 137099464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).