methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate

C17H20N2O3 — CID 11044791

IUPACmethyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate
SMILESCOC(=O)N[C@H]1Cc2c[nH]c3cccc(c23)[C@@H]1/C=C(\C)CO
InChIInChI=1S/C17H20N2O3/c1-10(9-20)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)19-17(21)22-2/h3-6,8,13,15,18,20H,7,9H2,1-2H3,(H,19,21)/b10-6+/t13-,15-/m0/s1
InChIKeyDBKPBWVZKUJPII-SSWZSUJXSA-N
MW300.36 g/mol
LogP2.47
Rot. Bonds3

About methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate

methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate (PubChem CID 11044791) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate
PubChem CID11044791
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate
SMILESCOC(=O)N[C@H]1Cc2c[nH]c3cccc(c23)[C@@H]1/C=C(\C)CO
InChIInChI=1S/C17H20N2O3/c1-10(9-20)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)19-17(21)22-2/h3-6,8,13,15,18,20H,7,9H2,1-2H3,(H,19,21)/b10-6+/t13-,15-/m0/s1
InChIKeyDBKPBWVZKUJPII-SSWZSUJXSA-N
XLogP2.47
TPSA74.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-methyl-3-[4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol;(Z)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-en-1-ol
CID 70357838
(4S,5S)-5-(2-methylprop-1-enyl)-N-propyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 102268620
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(E)-2-methyl-3-[(4R,5R)-4-(methylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-5-yl]prop-2-enoxy]oxane-3,4,5-triol
CID 10574044
methyl (11S)-10-acetyl-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-11-carboxylate
CID 22295730
N-[(6aR)-4,6,6a,7,8,9,10,10a-octahydroindolo[4,3-fg]quinolin-9-yl]acetamide
CID 54536481
methyl 2-[(6aR,9S,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetate
CID 12782970
methyl 7-methoxy-6,6a,8,10a-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 13044889
N-[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]acetamide
CID 57023142
tert-butyl (9R)-9-(2-methylprop-1-enyl)-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraene-10-carboxylate
CID 101227937
methyl (6aR,9R)-7-(3-chloropropanoyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carboxylate
CID 11302881
(4S,5S)-4-amino-1,3,4,5-tetrahydrobenzo[cd]indol-5-ol
CID 131862945
N'-[[(6aR,10aR)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methyl]acetohydrazide
CID 57020678

Frequently Asked Questions

What is the IUPAC name of methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate?
The IUPAC name of methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate (CID 11044791) is methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate.
What is the SMILES notation for methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate?
The canonical SMILES for methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate is COC(=O)N[C@H]1Cc2c[nH]c3cccc(c23)[C@@H]1/C=C(\C)CO.
What is the InChIKey of methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate?
The InChIKey is DBKPBWVZKUJPII-SSWZSUJXSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-10(9-20)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)19-17(21)22-2/h3-6,8,13,15,18,20H,7,9H2,1-2H3,(H,19,21)/b10-6+/t13-,15-/m0/s1.
What are the key properties of methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate?
methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate has a molecular weight of 300.36 g/mol, XLogP of 2.47, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate is sourced from PubChem (CID 11044791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).