tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate

C24H31N3O4 — CID 146570238

IUPACtert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21
InChIInChI=1S/C24H31N3O4/c1-16-15-27(23(29)31-24(2,3)4)19-14-20(17-8-6-7-9-18(17)21(16)19)30-22(28)26-12-10-25(5)11-13-26/h6-9,14,16H,10-13,15H2,1-5H3
InChIKeyCZXHLAQNIKZAHU-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.44
Rot. Bonds1

About tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate

tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate (PubChem CID 146570238) has the molecular formula C24H31N3O4 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate
PubChem CID146570238
Molecular FormulaC24H31N3O4
Molecular Weight425.53 g/mol
Exact Mass425.23
IUPAC Nametert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21
InChIInChI=1S/C24H31N3O4/c1-16-15-27(23(29)31-24(2,3)4)19-14-20(17-8-6-7-9-18(17)21(16)19)30-22(28)26-12-10-25(5)11-13-26/h6-9,14,16H,10-13,15H2,1-5H3
InChIKeyCZXHLAQNIKZAHU-UHFFFAOYSA-N
XLogP4.44
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (1S)-5-acetyloxy-1-(chloromethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 15485854
tert-butyl 1-(chloromethyl)-5-[(2-methylpropan-2-yl)oxycarbonyloxy]-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 11212678
tert-butyl 1-(hydroxymethyl)-5-methoxy-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 58260025
[1-(2-chloroethyl)-2,3-dihydro-1H-benzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 145156539
tert-butyl (1S)-5-hydroxy-1-(hydroxymethyl)-1,2-dihydrobenzo[e]indole-3-carboxylate
CID 164820784
tert-butyl 5-acetyloxy-1,2-dihydrobenzo[e]indole-3-carboxylate;chloromethane
CID 144891971
tert-butyl 3-methyl-6-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 169113338
[(1S)-1-(chloromethyl)-3-(3,6,7,8-tetrahydropyrrolo[3,2-e]indole-2-carbonyl)-1,2-dihydrobenzo[e]indol-5-yl] 4-methylpiperazine-1-carboxylate
CID 59314514
tert-butyl 1-(hydroxymethyl)-7-phenylmethoxy-1,2,3,4-tetrahydrobenzo[g][1]benzazepine-5-carboxylate
CID 10526795
ethane;(4-methylnaphthalen-1-yl) piperidine-1-carboxylate
CID 142555031
tert-butyl (3S)-3-(chloromethyl)-4-hydroxy-2,3-dihydrobenzo[f]indole-1-carboxylate
CID 10664394
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The IUPAC name of tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate (CID 146570238) is tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate is CC1CN(C(=O)OC(C)(C)C)c2cc(OC(=O)N3CCN(C)CC3)c3ccccc3c21.
What is the InChIKey of tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
The InChIKey is CZXHLAQNIKZAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O4/c1-16-15-27(23(29)31-24(2,3)4)19-14-20(17-8-6-7-9-18(17)21(16)19)30-22(28)26-12-10-25(5)11-13-26/h6-9,14,16H,10-13,15H2,1-5H3.
What are the key properties of tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate?
tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-5-(4-methylpiperazine-1-carbonyl)oxy-1,2-dihydrobenzo[e]indole-3-carboxylate is sourced from PubChem (CID 146570238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).