tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

C26H32Cl2N6O4 — CID 166634846

IUPACtert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)n1
InChIInChI=1S/C26H32Cl2N6O4/c1-25(2,3)38-24(37)31-26(4,5)23(36)29-12-19(35)34-10-8-17-15(13-34)20-14(18-7-9-33(6)32-18)11-16(27)21(28)22(20)30-17/h7,9,11,30H,8,10,12-13H2,1-6H3,(H,29,36)(H,31,37)
InChIKeyVBNVTZNVHDLHQE-UHFFFAOYSA-N
MW563.49 g/mol
LogP4.18
Rot. Bonds5

About tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate

tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (PubChem CID 166634846) has the molecular formula C26H32Cl2N6O4 and a molecular weight of 563.49 g/mol. Its IUPAC name is tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
PubChem CID166634846
Molecular FormulaC26H32Cl2N6O4
Molecular Weight563.49 g/mol
Exact Mass562.19
IUPAC Nametert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate
SMILESCn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)n1
InChIInChI=1S/C26H32Cl2N6O4/c1-25(2,3)38-24(37)31-26(4,5)23(36)29-12-19(35)34-10-8-17-15(13-34)20-14(18-7-9-33(6)32-18)11-16(27)21(28)22(20)30-17/h7,9,11,30H,8,10,12-13H2,1-6H3,(H,29,36)(H,31,37)
InChIKeyVBNVTZNVHDLHQE-UHFFFAOYSA-N
XLogP4.18
TPSA121.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.49
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate with MolForge

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Related Compounds

cGAS inhibitor TDI007635
CID 139387817
1-(6,7-Dichloro-9-(1-methyl-1H-pyrazol-3-yl)-3,4-dihydro-1H-pyrido[4,3-b]indol-2(5H)-yl)-2-hydroxyethanone
CID 139388865
N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-2-piperazin-1-ylacetamide
CID 166626547
2-Amino-1-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]ethanone
CID 166627122
2-amino-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]acetamide
CID 166627819
1-[6,7-Dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-(methylamino)ethanone
CID 166631177
(2S)-N-[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]-4,4-difluoropyrrolidine-2-carboxamide
CID 166634267
1,1,1,3,3,3-Hexafluoropropan-2-yl 6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole-2-carboxylate
CID 166636639
1-[6,7-dichloro-9-(1H-pyrazol-5-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-hydroxyethanone
CID 139387870
US11247989, Example 62
CID 132186420
1-[(3R)-6,7-dichloro-3-methyl-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-methoxyethanone
CID 163227333
US20230391786, Example 20
CID 170426488

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate (CID 166634846) is tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CNC(=O)C(C)(C)NC(=O)OC(C)(C)C)CC4)n1.
What is the InChIKey of tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
The InChIKey is VBNVTZNVHDLHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32Cl2N6O4/c1-25(2,3)38-24(37)31-26(4,5)23(36)29-12-19(35)34-10-8-17-15(13-34)20-14(18-7-9-33(6)32-18)11-16(27)21(28)22(20)30-17/h7,9,11,30H,8,10,12-13H2,1-6H3,(H,29,36)(H,31,37).
What are the key properties of tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate?
tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate has a molecular weight of 563.49 g/mol, XLogP of 4.18, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[2-[6,7-dichloro-9-(1-methylpyrazol-3-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl]-2-oxoethyl]amino]-2-methyl-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 166634846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).