tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate

C37H50N6O4 — CID 138711251

IUPACtert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate
SMILESCCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Nc4ccc5[nH]cc(C6CCN(C(=O)OC(C)(C)C)CC6)c5c4)nc3n2C)C1
InChIInChI=1S/C37H50N6O4/c1-9-43(35(45)47-37(5,6)7)25-11-14-31-28(21-25)26-12-15-32(40-33(26)41(31)8)39-24-10-13-30-27(20-24)29(22-38-30)23-16-18-42(19-17-23)34(44)46-36(2,3)4/h10,12-13,15,20,22-23,25,38H,9,11,14,16-19,21H2,1-8H3,(H,39,40)
InChIKeyZQQHYFMQMWHQSS-UHFFFAOYSA-N
MW642.85 g/mol
LogP8.03
Rot. Bonds5

About tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate

tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate (PubChem CID 138711251) has the molecular formula C37H50N6O4 and a molecular weight of 642.85 g/mol. Its IUPAC name is tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate
PubChem CID138711251
Molecular FormulaC37H50N6O4
Molecular Weight642.85 g/mol
Exact Mass642.39
IUPAC Nametert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate
SMILESCCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Nc4ccc5[nH]cc(C6CCN(C(=O)OC(C)(C)C)CC6)c5c4)nc3n2C)C1
InChIInChI=1S/C37H50N6O4/c1-9-43(35(45)47-37(5,6)7)25-11-14-31-28(21-25)26-12-15-32(40-33(26)41(31)8)39-24-10-13-30-27(20-24)29(22-38-30)23-16-18-42(19-17-23)34(44)46-36(2,3)4/h10,12-13,15,20,22-23,25,38H,9,11,14,16-19,21H2,1-8H3,(H,39,40)
InChIKeyZQQHYFMQMWHQSS-UHFFFAOYSA-N
XLogP8.03
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate (CID 138711251) is tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate is CCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Nc4ccc5[nH]cc(C6CCN(C(=O)OC(C)(C)C)CC6)c5c4)nc3n2C)C1.
What is the InChIKey of tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate?
The InChIKey is ZQQHYFMQMWHQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O4/c1-9-43(35(45)47-37(5,6)7)25-11-14-31-28(21-25)26-12-15-32(40-33(26)41(31)8)39-24-10-13-30-27(20-24)29(22-38-30)23-16-18-42(19-17-23)34(44)46-36(2,3)4/h10,12-13,15,20,22-23,25,38H,9,11,14,16-19,21H2,1-8H3,(H,39,40).
What are the key properties of tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate has a molecular weight of 642.85 g/mol, XLogP of 8.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[6-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-9-methyl-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 138711251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).