(4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride

C16H17ClN2O2 — CID 20831632

IUPAC(4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride
SMILESCN[C@H]1Cc2c[nH]c3cccc(c23)[C@]12C=C(C)C(=O)O2.Cl
InChIInChI=1S/C16H16N2O2.ClH/c1-9-7-16(20-15(9)19)11-4-3-5-12-14(11)10(8-18-12)6-13(16)17-2;/h3-5,7-8,13,17-18H,6H2,1-2H3;1H/t13-,16+;/m0./s1
InChIKeyXFVPIVICOOPQGN-MELYUZJYSA-N
MW304.78 g/mol
LogP2.43
Rot. Bonds1

About (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride

(4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride (PubChem CID 20831632) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride.

Molecular Properties

Compound Name(4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride
PubChem CID20831632
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name(4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride
SMILESCN[C@H]1Cc2c[nH]c3cccc(c23)[C@]12C=C(C)C(=O)O2.Cl
InChIInChI=1S/C16H16N2O2.ClH/c1-9-7-16(20-15(9)19)11-4-3-5-12-14(11)10(8-18-12)6-13(16)17-2;/h3-5,7-8,13,17-18H,6H2,1-2H3;1H/t13-,16+;/m0./s1
InChIKeyXFVPIVICOOPQGN-MELYUZJYSA-N
XLogP2.43
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5S)-2-bromo-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one
CID 122203770
4-anilino-8-chloro-3'-methylspiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one
CID 21124154
(2S,4R,8R)-7-methyl-7,12-diazapentacyclo[8.6.1.02,4.02,8.013,17]heptadeca-1(17),10,13,15-tetraen-5-one;hydrochloride
CID 54612734
(7R)-4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene
CID 138969772
methyl (2S,4S,7R)-4-methyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene-6-carboxylate
CID 53329383
(4R)-1,3,4,5-tetrahydrobenzo[cd]indol-4-ol
CID 124707804
(4R,5Z)-N-methyl-5-(2-methylpropylidene)-3,4-dihydro-1H-benzo[cd]indol-4-amine
CID 142572317
(6aR)-10a-methoxy-7-methyl-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-amine
CID 129213344
[(6aR,9S,10aS)-10a-methoxy-6,6a,7,8,9,10-hexahydro-4H-indolo[4,3-fg]quinolin-9-yl]methanol
CID 70255341
4-[[(6aR,10aS)-10a-methoxy-7-methyl-4,6,6a,8-tetrahydroindolo[4,3-fg]quinolin-9-yl]methyl]morpholine
CID 154370760
[(6aR,9R,10aS)-7-methyl-10a-(trideuteriomethoxy)-4,6,6a,8,9,10-hexahydroindolo[4,3-fg]quinolin-9-yl]methanol
CID 139024106
(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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride?
The IUPAC name of (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride (CID 20831632) is (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride.
What is the SMILES notation for (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride?
The canonical SMILES for (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride is CN[C@H]1Cc2c[nH]c3cccc(c23)[C@]12C=C(C)C(=O)O2.Cl.
What is the InChIKey of (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride?
The InChIKey is XFVPIVICOOPQGN-MELYUZJYSA-N. The full InChI is InChI=1S/C16H16N2O2.ClH/c1-9-7-16(20-15(9)19)11-4-3-5-12-14(11)10(8-18-12)6-13(16)17-2;/h3-5,7-8,13,17-18H,6H2,1-2H3;1H/t13-,16+;/m0./s1.
What are the key properties of (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride?
(4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride has a molecular weight of 304.78 g/mol, XLogP of 2.43, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3'-methyl-4-(methylamino)spiro[3,4-dihydro-1H-benzo[cd]indole-5,5'-furan]-2'-one;hydrochloride is sourced from PubChem (CID 20831632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).