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

C30H30N4O4 — CID 67653386

IUPACtert-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
SMILESCn1cc(C2=CC(=O)N(c3c4n(c5ccccc35)CC(NC(=O)OC(C)(C)C)CC4)C2=O)c2ccccc21
InChIInChI=1S/C30H30N4O4/c1-30(2,3)38-29(37)31-18-13-14-25-27(20-10-6-8-12-24(20)33(25)16-18)34-26(35)15-21(28(34)36)22-17-32(4)23-11-7-5-9-19(22)23/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,31,37)
InChIKeyVELIAGQIUACTHE-UHFFFAOYSA-N
MW510.59 g/mol
LogP4.93
Rot. Bonds3

About 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

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 (PubChem CID 67653386) has the molecular formula C30H30N4O4 and a molecular weight of 510.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID67653386
Molecular FormulaC30H30N4O4
Molecular Weight510.59 g/mol
Exact Mass510.23
IUPAC Nametert-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
SMILESCn1cc(C2=CC(=O)N(c3c4n(c5ccccc35)CC(NC(=O)OC(C)(C)C)CC4)C2=O)c2ccccc21
InChIInChI=1S/C30H30N4O4/c1-30(2,3)38-29(37)31-18-13-14-25-27(20-10-6-8-12-24(20)33(25)16-18)34-26(35)15-21(28(34)36)22-17-32(4)23-11-7-5-9-19(22)23/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,31,37)
InChIKeyVELIAGQIUACTHE-UHFFFAOYSA-N
XLogP4.93
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.59
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(aminomethyl)-2,3-dihydro-1H-pyrrolo[1,2-a]indol-4-yl]-3-(1-methylindol-3-yl)pyrrole-2,5-dione
CID 23171559
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
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-[[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
2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]propanoic acid
CID 66811845
1-[8-(hydroxymethyl)-8,9-dihydropyrido[1,2-a]indol-10-yl]-3-(1-methyl-6,7-dihydroindol-3-yl)pyrrole-2,5-dione
CID 67652727
tert-butyl N-[1-(7-bromo-1-methylindol-3-yl)sulfonylpiperidin-4-yl]carbamate
CID 176668297
3-[(11S,15R)-13-methyl-1,13-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,8-tetraen-8-yl]-4-(1-methylindol-3-yl)furan-2,5-dione
CID 22850690
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydrocarbazol-9-yl]acetate
CID 91140939
tert-butyl N-[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 129371230
tert-butyl N-[(3S,6S)-1-benzyl-6-methylpiperidin-3-yl]carbamate
CID 95242183

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C2=CC(=O)N(c3c4n(c5ccccc35)CC(NC(=O)OC(C)(C)C)CC4)C2=O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is VELIAGQIUACTHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O4/c1-30(2,3)38-29(37)31-18-13-14-25-27(20-10-6-8-12-24(20)33(25)16-18)34-26(35)15-21(28(34)36)22-17-32(4)23-11-7-5-9-19(22)23/h5-12,15,17-18H,13-14,16H2,1-4H3,(H,31,37).
What are the key properties of 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?
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 has a molecular weight of 510.59 g/mol, XLogP of 4.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67653386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).