tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate

C31H32N4O5 — CID 23171553

IUPACtert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CCC(CNC(=O)OC(C)(C)C)C4)C(=O)N(O)C2=O)c2ccccc21
InChIInChI=1S/C31H32N4O5/c1-31(2,3)40-30(38)32-16-18-13-14-34-23-12-8-6-10-20(23)25(24(34)15-18)27-26(28(36)35(39)29(27)37)21-17-33(4)22-11-7-5-9-19(21)22/h5-12,17-18,39H,13-16H2,1-4H3,(H,32,38)
InChIKeyJBYDVKWNQAJRNJ-UHFFFAOYSA-N
MW540.62 g/mol
LogP4.89
Rot. Bonds4

About tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate

tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate (PubChem CID 23171553) has the molecular formula C31H32N4O5 and a molecular weight of 540.62 g/mol. Its IUPAC name is tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate
PubChem CID23171553
Molecular FormulaC31H32N4O5
Molecular Weight540.62 g/mol
Exact Mass540.24
IUPAC Nametert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CCC(CNC(=O)OC(C)(C)C)C4)C(=O)N(O)C2=O)c2ccccc21
InChIInChI=1S/C31H32N4O5/c1-31(2,3)40-30(38)32-16-18-13-14-34-23-12-8-6-10-20(23)25(24(34)15-18)27-26(28(36)35(39)29(27)37)21-17-33(4)22-11-7-5-9-19(21)22/h5-12,17-18,39H,13-16H2,1-4H3,(H,32,38)
InChIKeyJBYDVKWNQAJRNJ-UHFFFAOYSA-N
XLogP4.89
TPSA105.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-8-yl]carbamate
CID 10481929
[11-[4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-7,8,9,10-tetrahydro-6H-azepino[1,2-a]indol-9-yl]methyl trifluoromethanesulfonate
CID 10030944
3-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-4-(5-methoxy-1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 19696346
tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
CID 54209894
tert-butyl N-[10-[3-(1-methylindol-3-yl)-2,5-dioxopyrrol-1-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-7-yl]carbamate
CID 67653386
1-[8-(aminomethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(1-methylindol-3-yl)pyrrole-2,5-dione;hydrochloride
CID 67652754
1-[8-(2-aminoethyl)-6,7,8,9-tetrahydropyrido[1,2-a]indol-10-yl]-3-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 67653331
tert-butyl N-[[1-[(E)-2-phenylethenyl]sulfonylpiperidin-4-yl]methyl]carbamate
CID 135337056
tert-butyl N-[[3-(2-indazol-1-ylethylcarbamoyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridin-5-yl]methyl]carbamate
CID 167968604
tert-butyl N-[[1-(9H-fluoren-9-yl)piperidin-3-yl]methyl]carbamate
CID 60588108
tert-butyl N-[(1-methylindol-3-yl)methylamino]carbamate
CID 107236890
tert-butyl N-[(1-ethylsulfonylpiperidin-4-yl)methyl]carbamate
CID 53256443

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate (CID 23171553) is tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate is Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(CNC(=O)OC(C)(C)C)C4)C(=O)N(O)C2=O)c2ccccc21.
What is the InChIKey of tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate?
The InChIKey is JBYDVKWNQAJRNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O5/c1-31(2,3)40-30(38)32-16-18-13-14-34-23-12-8-6-10-20(23)25(24(34)15-18)27-26(28(36)35(39)29(27)37)21-17-33(4)22-11-7-5-9-19(21)22/h5-12,17-18,39H,13-16H2,1-4H3,(H,32,38).
What are the key properties of tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate?
tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate has a molecular weight of 540.62 g/mol, XLogP of 4.89, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[10-[1-hydroxy-4-(1-methylindol-3-yl)-2,5-dioxopyrrol-3-yl]-6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl]methyl]carbamate is sourced from PubChem (CID 23171553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).