7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane

C26H33ClN2O5 — CID 143312453

IUPAC7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane
SMILESCOC(C)C.O=CN1CCCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CO)cc1
InChIInChI=1S/C22H23ClN2O4.C4H10O/c23-15-5-8-20-19(10-15)18-2-1-9-25(13-27)22(21(18)24-20)14-3-6-17(7-4-14)29-12-16(28)11-26;1-4(2)5-3/h3-8,10,13,16,22,24,26,28H,1-2,9,11-12H2;4H,1-3H3
InChIKeyWZPDUECWRZLCLD-UHFFFAOYSA-N
MW489.01 g/mol
LogP4.09
Rot. Bonds7

About 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane

7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane (PubChem CID 143312453) has the molecular formula C26H33ClN2O5 and a molecular weight of 489.01 g/mol. Its IUPAC name is 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane.

Molecular Properties

Compound Name7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane
PubChem CID143312453
Molecular FormulaC26H33ClN2O5
Molecular Weight489.01 g/mol
Exact Mass488.21
IUPAC Name7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane
SMILESCOC(C)C.O=CN1CCCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CO)cc1
InChIInChI=1S/C22H23ClN2O4.C4H10O/c23-15-5-8-20-19(10-15)18-2-1-9-25(13-27)22(21(18)24-20)14-3-6-17(7-4-14)29-12-16(28)11-26;1-4(2)5-3/h3-8,10,13,16,22,24,26,28H,1-2,9,11-12H2;4H,1-3H3
InChIKeyWZPDUECWRZLCLD-UHFFFAOYSA-N
XLogP4.09
TPSA95.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.01
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 155173053
6-chloro-1-[4-[2-(pyridin-4-ylamino)ethoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;1,2-dimethoxyethane
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1-[4-(6-chloro-2,3,4,9-tetrahydro-1H-carbazol-1-yl)phenoxy]-3-(4-methylpiperazin-1-yl)propan-2-ol
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6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carbaldehyde;4-fluorocyclohepta-1,3,5-trien-1-ol
CID 143312523
benzyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-chloroethyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;2-methylpropyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propan-2-yl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;propyl 6-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
CID 159893670
ethyl 6-chloro-1-[4-(2-hydroxy-3-thiomorpholin-4-ylpropoxy)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
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(4-chlorophenyl) 6-chloro-1-[4-[2-hydroxy-3-(methanesulfonamido)propoxy]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate;molecular hydrogen
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2,6-dichloro-1-(4-prop-2-enoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
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(4-chlorophenyl) (1S)-6-chloro-1-[4-[(3S)-3,4-dihydroxybutyl]phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
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1-[7-chloro-1-(4-methoxyphenyl)-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indol-2-yl]-2-[(2E,4Z)-hepta-2,4,6-trien-2-yl]oxypropan-1-one
CID 143312894

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane?
The IUPAC name of 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane (CID 143312453) is 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane.
What is the SMILES notation for 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane?
The canonical SMILES for 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane is COC(C)C.O=CN1CCCc2c([nH]c3ccc(Cl)cc23)C1c1ccc(OCC(O)CO)cc1.
What is the InChIKey of 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane?
The InChIKey is WZPDUECWRZLCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4.C4H10O/c23-15-5-8-20-19(10-15)18-2-1-9-25(13-27)22(21(18)24-20)14-3-6-17(7-4-14)29-12-16(28)11-26;1-4(2)5-3/h3-8,10,13,16,22,24,26,28H,1-2,9,11-12H2;4H,1-3H3.
What are the key properties of 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane?
7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane has a molecular weight of 489.01 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-[4-(2,3-dihydroxypropoxy)phenyl]-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole-2-carbaldehyde;2-methoxypropane is sourced from PubChem (CID 143312453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).