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

C31H32N4O4 — CID 10481929

IUPACtert-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
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CCC(NC(=O)OC(C)(C)C)CC4)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C31H32N4O4/c1-31(2,3)39-30(38)32-18-13-14-24-25(20-10-6-8-12-23(20)35(24)16-15-18)27-26(28(36)33-29(27)37)21-17-34(4)22-11-7-5-9-19(21)22/h5-12,17-18H,13-16H2,1-4H3,(H,32,38)(H,33,36,37)
InChIKeyZFLKBBPAICNBRH-UHFFFAOYSA-N
MW524.62 g/mol
LogP4.93
Rot. Bonds3

About 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

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 (PubChem CID 10481929) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10481929
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Nametert-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
SMILESCn1cc(C2=C(c3c4n(c5ccccc35)CCC(NC(=O)OC(C)(C)C)CC4)C(=O)NC2=O)c2ccccc21
InChIInChI=1S/C31H32N4O4/c1-31(2,3)39-30(38)32-18-13-14-24-25(20-10-6-8-12-23(20)35(24)16-15-18)27-26(28(36)33-29(27)37)21-17-34(4)22-11-7-5-9-19(21)22/h5-12,17-18H,13-16H2,1-4H3,(H,32,38)(H,33,36,37)
InChIKeyZFLKBBPAICNBRH-UHFFFAOYSA-N
XLogP4.93
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cc(C2=C(c3c4n(c5ccccc35)CCC(NC(=O)OC(C)(C)C)CC4)C(=O)NC2=O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is ZFLKBBPAICNBRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-31(2,3)39-30(38)32-18-13-14-24-25(20-10-6-8-12-23(20)35(24)16-15-18)27-26(28(36)33-29(27)37)21-17-34(4)22-11-7-5-9-19(21)22/h5-12,17-18H,13-16H2,1-4H3,(H,32,38)(H,33,36,37).
What are the key properties of 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?
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 has a molecular weight of 524.62 g/mol, XLogP of 4.93, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10481929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).