(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

C32H40N4O2 — CID 70357838

IUPAC(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
SMILESCNC1Cc2c[nH]c3cccc(c23)C1/C=C(\C)CO.CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(/C)CO
InChIInChI=1S/2C16H20N2O/c2*1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h2*3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+;10-6-/t;13-,15-/m.1/s1
InChIKeyAWWTXEXUMJWYFI-NSVSRHANSA-N
MW512.70 g/mol
LogP4.67
Rot. Bonds6

About (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

(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 (PubChem CID 70357838) has the molecular formula C32H40N4O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID70357838
Molecular FormulaC32H40N4O2
Molecular Weight512.70 g/mol
Exact Mass512.32
IUPAC Name(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
SMILESCNC1Cc2c[nH]c3cccc(c23)C1/C=C(\C)CO.CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(/C)CO
InChIInChI=1S/2C16H20N2O/c2*1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h2*3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+;10-6-/t;13-,15-/m.1/s1
InChIKeyAWWTXEXUMJWYFI-NSVSRHANSA-N
XLogP4.67
TPSA96.10 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 54.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

methyl N-[(4S,5S)-5-[(E)-3-hydroxy-2-methylprop-1-enyl]-1,3,4,5-tetrahydrobenzo[cd]indol-4-yl]carbamate
CID 11044791
(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
(4S,5S)-5-(2-methylprop-1-enyl)-N-propyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 102268620
(9S,10S)-10-(methylamino)-3-azatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-ol
CID 3061865
(4S,5S)-4-amino-1,3,4,5-tetrahydrobenzo[cd]indol-5-ol
CID 131862945
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
[(6aS,9R,10aS)-7-methyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 40542631
(4R,5Z)-N-methyl-5-(2-methylpropylidene)-3,4-dihydro-1H-benzo[cd]indol-4-amine
CID 142572317
(4R)-4-ethyl-5-(2-methylbutyl)-1,3,4,5-tetrahydrobenzo[cd]indole
CID 71016242
ethane;5-ethyl-N,N-dimethyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine
CID 142194424
(4R)-1,3,4,5-tetrahydrobenzo[cd]indol-4-ol
CID 124707804
(4R)-5-butyl-4-ethyl-1,3,4,5-tetrahydrobenzo[cd]indole
CID 71016251

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CNC1Cc2c[nH]c3cccc(c23)C1/C=C(\C)CO.CN[C@@H]1Cc2c[nH]c3cccc(c23)[C@H]1/C=C(/C)CO.
What is the InChIKey of (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?
The InChIKey is AWWTXEXUMJWYFI-NSVSRHANSA-N. The full InChI is InChI=1S/2C16H20N2O/c2*1-10(9-19)6-13-12-4-3-5-14-16(12)11(8-18-14)7-15(13)17-2/h2*3-6,8,13,15,17-19H,7,9H2,1-2H3/b10-6+;10-6-/t;13-,15-/m.1/s1.
What are the key properties of (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?
(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 has a molecular weight of 512.70 g/mol, XLogP of 4.67, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 70357838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).