7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]

C38H35N5 — CID 139544320

IUPAC7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
SMILESCC1(C)C(c2c[nH]c3ncc(-c4cccc5c4NC(c4c[nH]c6ccccc46)C54CCCCC4)cc23)=Nc2ccccc21
InChIInChI=1S/C38H35N5/c1-37(2)29-13-5-7-16-32(29)42-34(37)28-22-41-36-26(28)19-23(20-40-36)24-12-10-14-30-33(24)43-35(38(30)17-8-3-9-18-38)27-21-39-31-15-6-4-11-25(27)31/h4-7,10-16,19-22,35,39,43H,3,8-9,17-18H2,1-2H3,(H,40,41)
InChIKeyUELOLDFMLIRRLK-UHFFFAOYSA-N
MW561.73 g/mol
LogP9.49
Rot. Bonds3

About 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]

7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane] (PubChem CID 139544320) has the molecular formula C38H35N5 and a molecular weight of 561.73 g/mol. Its IUPAC name is 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane].

Molecular Properties

Compound Name7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
PubChem CID139544320
Molecular FormulaC38H35N5
Molecular Weight561.73 g/mol
Exact Mass561.29
IUPAC Name7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]
SMILESCC1(C)C(c2c[nH]c3ncc(-c4cccc5c4NC(c4c[nH]c6ccccc46)C54CCCCC4)cc23)=Nc2ccccc21
InChIInChI=1S/C38H35N5/c1-37(2)29-13-5-7-16-32(29)42-34(37)28-22-41-36-26(28)19-23(20-40-36)24-12-10-14-30-33(24)43-35(38(30)17-8-3-9-18-38)27-21-39-31-15-6-4-11-25(27)31/h4-7,10-16,19-22,35,39,43H,3,8-9,17-18H2,1-2H3,(H,40,41)
InChIKeyUELOLDFMLIRRLK-UHFFFAOYSA-N
XLogP9.49
TPSA68.86 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.73
LogP ≤ 59.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The IUPAC name of 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane] (CID 139544320) is 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane].
What is the SMILES notation for 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The canonical SMILES for 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane] is CC1(C)C(c2c[nH]c3ncc(-c4cccc5c4NC(c4c[nH]c6ccccc46)C54CCCCC4)cc23)=Nc2ccccc21.
What is the InChIKey of 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]?
The InChIKey is UELOLDFMLIRRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N5/c1-37(2)29-13-5-7-16-32(29)42-34(37)28-22-41-36-26(28)19-23(20-40-36)24-12-10-14-30-33(24)43-35(38(30)17-8-3-9-18-38)27-21-39-31-15-6-4-11-25(27)31/h4-7,10-16,19-22,35,39,43H,3,8-9,17-18H2,1-2H3,(H,40,41).
What are the key properties of 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane]?
7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane] has a molecular weight of 561.73 g/mol, XLogP of 9.49, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,3-dimethylindol-2-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-(1H-indol-3-yl)spiro[1,2-dihydroindole-3,1'-cyclohexane] is sourced from PubChem (CID 139544320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).