methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate

C22H30N4O4 — CID 59494220

IUPACmethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
InChIInChI=1S/C22H30N4O4/c1-29-22(28)24-9-4-11-25-14-16(18-5-2-3-6-19(18)25)15-26(17-7-8-17)21(27)20-13-23-10-12-30-20/h2-3,5-6,14,17,20,23H,4,7-13,15H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyNIPWZZBPFRFZBX-HXUWFJFHSA-N
MW414.51 g/mol
LogP1.87
Rot. Bonds8

About methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate

methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate (PubChem CID 59494220) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate
PubChem CID59494220
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Namemethyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate
SMILESCOC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21
InChIInChI=1S/C22H30N4O4/c1-29-22(28)24-9-4-11-25-14-16(18-5-2-3-6-19(18)25)15-26(17-7-8-17)21(27)20-13-23-10-12-30-20/h2-3,5-6,14,17,20,23H,4,7-13,15H2,1H3,(H,24,28)/t20-/m1/s1
InChIKeyNIPWZZBPFRFZBX-HXUWFJFHSA-N
XLogP1.87
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate?
The IUPAC name of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate (CID 59494220) is methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate.
What is the SMILES notation for methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate?
The canonical SMILES for methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate is COC(=O)NCCCn1cc(CN(C(=O)[C@H]2CNCCO2)C2CC2)c2ccccc21.
What is the InChIKey of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate?
The InChIKey is NIPWZZBPFRFZBX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-29-22(28)24-9-4-11-25-14-16(18-5-2-3-6-19(18)25)15-26(17-7-8-17)21(27)20-13-23-10-12-30-20/h2-3,5-6,14,17,20,23H,4,7-13,15H2,1H3,(H,24,28)/t20-/m1/s1.
What are the key properties of methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate?
methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate has a molecular weight of 414.51 g/mol, XLogP of 1.87, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[3-[[cyclopropyl-[(2R)-morpholine-2-carbonyl]amino]methyl]indol-1-yl]propyl]carbamate is sourced from PubChem (CID 59494220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).