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

C36H48N6O4 — CID 70670545

IUPACtert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Nc4ccc5[nH]cc(C6CCN(C(=O)OC(C)(C)C)CC6)c5c4)nc3n2C)C1
InChIInChI=1S/C36H48N6O4/c1-35(2,3)45-33(43)40(7)24-10-13-30-27(20-24)25-11-14-31(39-32(25)41(30)8)38-23-9-12-29-26(19-23)28(21-37-29)22-15-17-42(18-16-22)34(44)46-36(4,5)6/h9,11-12,14,19,21-22,24,37H,10,13,15-18,20H2,1-8H3,(H,38,39)
InChIKeyNNSCMMRNJBWKLE-UHFFFAOYSA-N
MW628.82 g/mol
LogP7.64
Rot. Bonds4

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

tert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate (PubChem CID 70670545) has the molecular formula C36H48N6O4 and a molecular weight of 628.82 g/mol. Its IUPAC name is tert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate
PubChem CID70670545
Molecular FormulaC36H48N6O4
Molecular Weight628.82 g/mol
Exact Mass628.37
IUPAC Nametert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate
SMILESCN(C(=O)OC(C)(C)C)C1CCc2c(c3ccc(Nc4ccc5[nH]cc(C6CCN(C(=O)OC(C)(C)C)CC6)c5c4)nc3n2C)C1
InChIInChI=1S/C36H48N6O4/c1-35(2,3)45-33(43)40(7)24-10-13-30-27(20-24)25-11-14-31(39-32(25)41(30)8)38-23-9-12-29-26(19-23)28(21-37-29)22-15-17-42(18-16-22)34(44)46-36(4,5)6/h9,11-12,14,19,21-22,24,37H,10,13,15-18,20H2,1-8H3,(H,38,39)
InChIKeyNNSCMMRNJBWKLE-UHFFFAOYSA-N
XLogP7.64
TPSA104.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.82
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate (CID 70670545) is tert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-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-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate is CN(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-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate?
The InChIKey is NNSCMMRNJBWKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48N6O4/c1-35(2,3)45-33(43)40(7)24-10-13-30-27(20-24)25-11-14-31(39-32(25)41(30)8)38-23-9-12-29-26(19-23)28(21-37-29)22-15-17-42(18-16-22)34(44)46-36(4,5)6/h9,11-12,14,19,21-22,24,37H,10,13,15-18,20H2,1-8H3,(H,38,39).
What are the key properties of tert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate?
tert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate has a molecular weight of 628.82 g/mol, XLogP of 7.64, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-[[9-methyl-6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5,6,7,8-tetrahydropyrido[2,3-b]indol-2-yl]amino]-1H-indol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70670545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).