benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane

C42H43N3O4 — CID 144545750

IUPACbenzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane
SMILESCC.CNC1Cc2cc3cc(-c4nc(OCc5ccccc5)c(C(=O)OCc5ccccc5)c(OCc5ccccc5)c4C)ccc3n2C1
InChIInChI=1S/C40H37N3O4.C2H6/c1-27-37(31-18-19-35-32(20-31)21-34-22-33(41-2)23-43(34)35)42-39(46-25-29-14-8-4-9-15-29)36(38(27)45-24-28-12-6-3-7-13-28)40(44)47-26-30-16-10-5-11-17-30;1-2/h3-21,33,41H,22-26H2,1-2H3;1-2H3
InChIKeyWEKRGFMMSXMGKF-UHFFFAOYSA-N
MW653.82 g/mol
LogP8.70
Rot. Bonds11

About benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane

benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane (PubChem CID 144545750) has the molecular formula C42H43N3O4 and a molecular weight of 653.82 g/mol. Its IUPAC name is benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane
PubChem CID144545750
Molecular FormulaC42H43N3O4
Molecular Weight653.82 g/mol
Exact Mass653.33
IUPAC Namebenzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane
SMILESCC.CNC1Cc2cc3cc(-c4nc(OCc5ccccc5)c(C(=O)OCc5ccccc5)c(OCc5ccccc5)c4C)ccc3n2C1
InChIInChI=1S/C40H37N3O4.C2H6/c1-27-37(31-18-19-35-32(20-31)21-34-22-33(41-2)23-43(34)35)42-39(46-25-29-14-8-4-9-15-29)36(38(27)45-24-28-12-6-3-7-13-28)40(44)47-26-30-16-10-5-11-17-30;1-2/h3-21,33,41H,22-26H2,1-2H3;1-2H3
InChIKeyWEKRGFMMSXMGKF-UHFFFAOYSA-N
XLogP8.70
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.82
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl 5-hydroxy-6-(1-methylindol-5-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
CID 71284878
tert-butyl 5-[3-ethyl-4,6-bis(phenylmethoxy)-5-phenylmethoxycarbonyl-2-pyridinyl]indole-1-carboxylate
CID 71285136
benzyl 6-[(2R,3R)-3-[benzyl(methyl)amino]-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-5-ethyl-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
CID 71284324
benzyl N-[(2S)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-2-yl]carbamate
CID 102327563
benzyl 5-ethyl-6-(2-methyl-1,3,4,5-tetrahydropyrido[4,3-b]indol-7-yl)-2,4-bis(phenylmethoxy)pyridine-3-carboxylate
CID 123427505
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
ethane;ethyl 2-chloro-5,6-dimethyl-4-phenylmethoxypyridine-3-carboxylate
CID 169250389
methyl 15-[2-(dimethylamino)ethyl]-4,6-bis(phenylmethoxy)-3,15-diazatetracyclo[9.7.0.02,7.012,16]octadeca-1(11),2,4,6,12(16),13,17-heptaene-5-carboxylate
CID 118867403
methyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 91008132
benzyl 3,5-dimethyl-4-phenylmethoxybenzoate
CID 59301811
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-methyl-6,7-bis(phenylmethoxy)quinoxaline-2-carboxylate
CID 86747625

Frequently Asked Questions

What is the IUPAC name of benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane?
The IUPAC name of benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane (CID 144545750) is benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane.
What is the SMILES notation for benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane?
The canonical SMILES for benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane is CC.CNC1Cc2cc3cc(-c4nc(OCc5ccccc5)c(C(=O)OCc5ccccc5)c(OCc5ccccc5)c4C)ccc3n2C1.
What is the InChIKey of benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane?
The InChIKey is WEKRGFMMSXMGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37N3O4.C2H6/c1-27-37(31-18-19-35-32(20-31)21-34-22-33(41-2)23-43(34)35)42-39(46-25-29-14-8-4-9-15-29)36(38(27)45-24-28-12-6-3-7-13-28)40(44)47-26-30-16-10-5-11-17-30;1-2/h3-21,33,41H,22-26H2,1-2H3;1-2H3.
What are the key properties of benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane?
benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane has a molecular weight of 653.82 g/mol, XLogP of 8.70, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-methyl-6-[2-(methylamino)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-6-yl]-2,4-bis(phenylmethoxy)pyridine-3-carboxylate;ethane is sourced from PubChem (CID 144545750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).