4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C53H54N8O10 — CID 157367255

IUPAC4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cccc2[nH]c3c(c12)CCNC3.COc1cccc2[nH]cc(/C=C/[N+](=O)[O-])c12.COc1cccc2[nH]cc(C=O)c12.COc1cccc2[nH]cc(CC[N+](=O)[O-])c12.COc1cccc2[nH]ccc12
InChIInChI=1S/C12H14N2O.C11H12N2O3.C11H10N2O3.C10H9NO2.C9H9NO/c1-15-11-4-2-3-9-12(11)8-5-6-13-7-10(8)14-9;2*1-16-10-4-2-3-9-11(10)8(7-12-9)5-6-13(14)15;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;1-11-9-4-2-3-8-7(9)5-6-10-8/h2-4,13-14H,5-7H2,1H3;2-4,7,12H,5-6H2,1H3;2-7,12H,1H3;2-6,11H,1H3;2-6,10H,1H3/b;;6-5+;;
InChIKeyBJIHMSIIMGBTND-QZMYATHESA-N
MW963.06 g/mol
LogP10.41
Rot. Bonds11

About 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 157367255) has the molecular formula C53H54N8O10 and a molecular weight of 963.06 g/mol. Its IUPAC name is 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID157367255
Molecular FormulaC53H54N8O10
Molecular Weight963.06 g/mol
Exact Mass962.40
IUPAC Name4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cccc2[nH]c3c(c12)CCNC3.COc1cccc2[nH]cc(/C=C/[N+](=O)[O-])c12.COc1cccc2[nH]cc(C=O)c12.COc1cccc2[nH]cc(CC[N+](=O)[O-])c12.COc1cccc2[nH]ccc12
InChIInChI=1S/C12H14N2O.C11H12N2O3.C11H10N2O3.C10H9NO2.C9H9NO/c1-15-11-4-2-3-9-12(11)8-5-6-13-7-10(8)14-9;2*1-16-10-4-2-3-9-11(10)8(7-12-9)5-6-13(14)15;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;1-11-9-4-2-3-8-7(9)5-6-10-8/h2-4,13-14H,5-7H2,1H3;2-4,7,12H,5-6H2,1H3;2-7,12H,1H3;2-6,11H,1H3;2-6,10H,1H3/b;;6-5+;;
InChIKeyBJIHMSIIMGBTND-QZMYATHESA-N
XLogP10.41
TPSA240.48 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms71
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500963.06
LogP ≤ 510.41
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Launch Full Analysis

Related Compounds

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4-[3,4-bis(1-benzofuran-3-ylmethyl)-1-(1H-indol-4-yl)piperazin-1-ium-1-yl]-1H-indole
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[2-[1-(1-benzofuran-3-yl)ethyl]-3-formylindol-1-yl] 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate
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2-amino-3-(4-fluoro-1H-indol-3-yl)propanoic acid;4-fluoro-1H-indole-3-carbaldehyde;2-(4-fluoro-1H-indol-3-yl)acetonitrile;2-(4-fluoro-1H-indol-3-yl)ethanamine;4-methoxy-1H-indole-3-carbaldehyde
CID 157098803
(E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoic acid;ethyl (E)-3-[3,5-difluoro-4-[2-(2-fluoro-2-methylpropyl)-6-hydroxy-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]prop-2-enoate;ethyl (E)-3-(3,5-difluoro-4-methoxyphenyl)prop-2-enoate;2-fluoro-2-methylbutane;2-fluoro-2-methyl-N-[1-(5-methyl-1H-indol-3-yl)propan-2-yl]propan-1-amine;3-[2-[(2-fluoro-2-methylpropyl)amino]propyl]-1H-indol-5-ol;5-methyl-1H-indole-3-carbaldehyde;1-(5-methyl-1H-indol-3-yl)propan-2-amine;5-methyl-3-[(Z)-2-nitroprop-1-enyl]-1H-indole
CID 157102530
acetic acid;azane;2-[3,5-difluoro-4-[6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenoxy]ethanol;2,6-difluoro-4-iodobenzaldehyde;1-(2,6-difluoro-4-iodophenyl)-6-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole;ethane-1,2-diol;2-fluoro-N-[1-(5-fluoro-1H-indol-3-yl)propan-2-yl]-2-methylpropan-1-amine;5-fluoro-1H-indole-3-carbaldehyde;(Z)-1-(5-fluoro-1H-indol-3-yl)prop-1-en-2-amine;2-fluoro-2-methylbutane;5-fluoro-3-[(Z)-2-nitroprop-1-enyl]-1H-indole;1-nitroethane
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(1-ethyl-5-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;(1-ethyl-6-methoxyindol-3-yl)-(3-methoxyphenyl)methanone;1-(1-ethyl-6-methoxyindol-3-yl)-2-methylpropan-1-one;1-ethyl-5-nitro-3-phenylindole;1-[5-methoxy-1-(4-methoxyphenyl)indol-3-yl]ethanone;3-(4-methoxyphenyl)-5-nitro-1H-indole
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acetic acid;1,4-dimethoxybenzene;ethyl carbonochloridate;ethyl 1-(4-methoxyphenyl)-7-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;1-(4-methoxyphenyl)-7-methyl-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole;6-methyl-1H-indole;6-methyl-1H-indole-3-carbaldehyde;2-(6-methyl-1H-indol-3-yl)ethanamine;6-methyl-3-[(Z)-2-nitroethenyl]-1H-indole;dihydrochloride
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1-(1H-indol-3-yl)-2-(3-methoxy-N-methylanilino)-2-phenylethanone
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1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;(2S)-1-(9H-carbazol-4-yloxy)-3-[[2-methyl-1-[4-(4-methylphenoxy)phenyl]propan-2-yl]amino]propan-2-ol;(2S)-1-(9H-carbazol-4-yloxy)-3-[[2-methyl-1-[4-[(5-methyl-2-pyridinyl)oxy]phenyl]propan-2-yl]amino]propan-2-ol
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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 157367255) is 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cccc2[nH]c3c(c12)CCNC3.COc1cccc2[nH]cc(/C=C/[N+](=O)[O-])c12.COc1cccc2[nH]cc(C=O)c12.COc1cccc2[nH]cc(CC[N+](=O)[O-])c12.COc1cccc2[nH]ccc12.
What is the InChIKey of 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is BJIHMSIIMGBTND-QZMYATHESA-N. The full InChI is InChI=1S/C12H14N2O.C11H12N2O3.C11H10N2O3.C10H9NO2.C9H9NO/c1-15-11-4-2-3-9-12(11)8-5-6-13-7-10(8)14-9;2*1-16-10-4-2-3-9-11(10)8(7-12-9)5-6-13(14)15;1-13-9-4-2-3-8-10(9)7(6-12)5-11-8;1-11-9-4-2-3-8-7(9)5-6-10-8/h2-4,13-14H,5-7H2,1H3;2-4,7,12H,5-6H2,1H3;2-7,12H,1H3;2-6,11H,1H3;2-6,10H,1H3/b;;6-5+;;.
What are the key properties of 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 963.06 g/mol, XLogP of 10.41, 11 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1H-indole;4-methoxy-1H-indole-3-carbaldehyde;4-methoxy-3-[(E)-2-nitroethenyl]-1H-indole;4-methoxy-3-(2-nitroethyl)-1H-indole;5-methoxy-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 157367255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).