[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea

C16H20N4O2 — CID 94639268

IUPAC[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea
SMILESC[C@@H](NC(N)=O)C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C
InChIInChI=1S/C16H20N4O2/c1-9(18-16(17)22)15(21)20-8-7-12-11-5-3-4-6-13(11)19-14(12)10(20)2/h3-6,9-10,19H,7-8H2,1-2H3,(H3,17,18,22)/t9-,10+/m1/s1
InChIKeyFTTRONTXHUJQDX-ZJUUUORDSA-N
MW300.36 g/mol
LogP1.67
Rot. Bonds2

About [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea

[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea (PubChem CID 94639268) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea.

Molecular Properties

Compound Name[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea
PubChem CID94639268
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea
SMILESC[C@@H](NC(N)=O)C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C
InChIInChI=1S/C16H20N4O2/c1-9(18-16(17)22)15(21)20-8-7-12-11-5-3-4-6-13(11)19-14(12)10(20)2/h3-6,9-10,19H,7-8H2,1-2H3,(H3,17,18,22)/t9-,10+/m1/s1
InChIKeyFTTRONTXHUJQDX-ZJUUUORDSA-N
XLogP1.67
TPSA91.22 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-methoxy-1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94200995
N-acetyl-N-ethyl-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 118884588
1-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]propan-1-one
CID 94208009
(1R)-1-methyl-N-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 975742
(1S)-N-(2-methoxyethyl)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94676881
[(2R,3S)-2-benzoyloxy-1-methoxy-5-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1,4,5-trioxopentan-3-yl] benzoate
CID 101236954
(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methanone
CID 94825109
N-[6-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)-6-oxohexyl]acetamide
CID 51088391
(E)-3-(4-methylphenyl)-1-(1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)prop-2-en-1-one
CID 54170461
(1R)-1-methyl-N-(2-morpholin-4-ylethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94678301
(1S)-N-[(3R)-1,1-dioxothiolan-3-yl]-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94677079
(1S)-1-methyl-N-[[(2S)-oxolan-2-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxamide
CID 94677104

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea?
The IUPAC name of [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea (CID 94639268) is [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea.
What is the SMILES notation for [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea?
The canonical SMILES for [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea is C[C@@H](NC(N)=O)C(=O)N1CCc2c([nH]c3ccccc23)[C@@H]1C.
What is the InChIKey of [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea?
The InChIKey is FTTRONTXHUJQDX-ZJUUUORDSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-9(18-16(17)22)15(21)20-8-7-12-11-5-3-4-6-13(11)19-14(12)10(20)2/h3-6,9-10,19H,7-8H2,1-2H3,(H3,17,18,22)/t9-,10+/m1/s1.
What are the key properties of [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea?
[(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea has a molecular weight of 300.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[(1S)-1-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-1-oxopropan-2-yl]urea is sourced from PubChem (CID 94639268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).