3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole

C44H44N4O — CID 144941270

IUPAC3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole
SMILESCC1(C)c2ccccc2NC1c1c[nH]c2c(OCc3ccccc3)cccc12.Cn1cc(C2Nc3ccccc3C2(C)C)c2ccccc21
InChIInChI=1S/C25H24N2O.C19H20N2/c1-25(2)20-12-6-7-13-21(20)27-24(25)19-15-26-23-18(19)11-8-14-22(23)28-16-17-9-4-3-5-10-17;1-19(2)15-9-5-6-10-16(15)20-18(19)14-12-21(3)17-11-7-4-8-13(14)17/h3-15,24,26-27H,16H2,1-2H3;4-12,18,20H,1-3H3
InChIKeyWNDCYULFFQCVDW-UHFFFAOYSA-N
MW644.86 g/mol
LogP10.81
Rot. Bonds5

About 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole

3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole (PubChem CID 144941270) has the molecular formula C44H44N4O and a molecular weight of 644.86 g/mol. Its IUPAC name is 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole.

Molecular Properties

Compound Name3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole
PubChem CID144941270
Molecular FormulaC44H44N4O
Molecular Weight644.86 g/mol
Exact Mass644.35
IUPAC Name3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole
SMILESCC1(C)c2ccccc2NC1c1c[nH]c2c(OCc3ccccc3)cccc12.Cn1cc(C2Nc3ccccc3C2(C)C)c2ccccc21
InChIInChI=1S/C25H24N2O.C19H20N2/c1-25(2)20-12-6-7-13-21(20)27-24(25)19-15-26-23-18(19)11-8-14-22(23)28-16-17-9-4-3-5-10-17;1-19(2)15-9-5-6-10-16(15)20-18(19)14-12-21(3)17-11-7-4-8-13(14)17/h3-15,24,26-27H,16H2,1-2H3;4-12,18,20H,1-3H3
InChIKeyWNDCYULFFQCVDW-UHFFFAOYSA-N
XLogP10.81
TPSA54.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.86
LogP ≤ 510.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(1H-Indol-3-yl)-propyl]-[2-(quinolin-8-yloxy)-ethyl]-amine
CID 9906183
7-Benzyloxygramine
CID 260807
3-[(2S)-2-amino-3-({5-[(E)-2-(2-phenoxypyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 23646988
2-{5-[2-(4-{2-[3-(2-Amino-ethyl)-1H-indol-5-yloxy]-ethyl}-piperazin-1-yl)-ethoxy]-1H-indol-3-yl}-ethylamine
CID 10791244
1H-4-indolyl 2-[3-(1H-3-indolyl)-8-azabicyclo[3.2.1]oct-2-en-8-yl]ethyl ether
CID 10178015
1-methoxy-9-[(1-methoxy-9H-carbazol-3-yl)methyl]-3-methylcarbazole
CID 375158
[(2S)-1-(1H-indol-3-yl)-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propan-2-yl]dimethylamine
CID 20744810
5-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]-3-[1-(1H-indol-3-yl)-2-methylpropan-2-yl]-1,3-dihydroindol-2-one
CID 44412997
1H-Pyrido(3,4-b)indole, 2,3,4,9-tetrahydro-6-(phenylmethoxy)-1-((5-(phenylmethoxy)-1H-indol-3-yl)methyl)-, monohydrochloride
CID 3045968
5-(Benzyloxy)-3-(1-methylpyrrolidin-2-yl)-1H-indole
CID 26586
3-[(2S)-2-amino-3-({5-[2-(pyridin-4-yl)phenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 23646948
3-[(2S)-2-amino-3-({5-[(E)-2-phenylethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 23646981

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole?
The IUPAC name of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole (CID 144941270) is 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole.
What is the SMILES notation for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole?
The canonical SMILES for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole is CC1(C)c2ccccc2NC1c1c[nH]c2c(OCc3ccccc3)cccc12.Cn1cc(C2Nc3ccccc3C2(C)C)c2ccccc21.
What is the InChIKey of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole?
The InChIKey is WNDCYULFFQCVDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O.C19H20N2/c1-25(2)20-12-6-7-13-21(20)27-24(25)19-15-26-23-18(19)11-8-14-22(23)28-16-17-9-4-3-5-10-17;1-19(2)15-9-5-6-10-16(15)20-18(19)14-12-21(3)17-11-7-4-8-13(14)17/h3-15,24,26-27H,16H2,1-2H3;4-12,18,20H,1-3H3.
What are the key properties of 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole?
3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole has a molecular weight of 644.86 g/mol, XLogP of 10.81, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-1-methylindole;3-(3,3-dimethyl-1,2-dihydroindol-2-yl)-7-phenylmethoxy-1H-indole is sourced from PubChem (CID 144941270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).