(3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal

C45H49N3O4 — CID 91390835

IUPAC(3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal
SMILESC[C@H](CC1OCCO1)c1c[nH]c2ccccc12.C[C@H](CC=O)c1c[nH]c2ccccc12.C[C@H](CC=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H19NO.C14H17NO2.C12H13NO/c1-15(11-12-21)18-14-20(13-16-7-3-2-4-8-16)19-10-6-5-9-17(18)19;1-10(8-14-16-6-7-17-14)12-9-15-13-5-3-2-4-11(12)13;1-9(6-7-14)11-8-13-12-5-3-2-4-10(11)12/h2-10,12,14-15H,11,13H2,1H3;2-5,9-10,14-15H,6-8H2,1H3;2-5,7-9,13H,6H2,1H3/t15-;10-;9-/m111/s1
InChIKeyNCHVKUWQMUEGRP-QJOPJPMHSA-N
MW695.90 g/mol
LogP10.28
Rot. Bonds11

About (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal

(3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal (PubChem CID 91390835) has the molecular formula C45H49N3O4 and a molecular weight of 695.90 g/mol. Its IUPAC name is (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal.

Molecular Properties

Compound Name(3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal
PubChem CID91390835
Molecular FormulaC45H49N3O4
Molecular Weight695.90 g/mol
Exact Mass695.37
IUPAC Name(3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal
SMILESC[C@H](CC1OCCO1)c1c[nH]c2ccccc12.C[C@H](CC=O)c1c[nH]c2ccccc12.C[C@H](CC=O)c1cn(Cc2ccccc2)c2ccccc12
InChIInChI=1S/C19H19NO.C14H17NO2.C12H13NO/c1-15(11-12-21)18-14-20(13-16-7-3-2-4-8-16)19-10-6-5-9-17(18)19;1-10(8-14-16-6-7-17-14)12-9-15-13-5-3-2-4-11(12)13;1-9(6-7-14)11-8-13-12-5-3-2-4-10(11)12/h2-10,12,14-15H,11,13H2,1H3;2-5,9-10,14-15H,6-8H2,1H3;2-5,7-9,13H,6H2,1H3/t15-;10-;9-/m111/s1
InChIKeyNCHVKUWQMUEGRP-QJOPJPMHSA-N
XLogP10.28
TPSA89.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.90
LogP ≤ 510.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal with MolForge

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Related Compounds

methyl (2R)-2-(1H-indol-3-ylmethyl)-5-[4-[(E)-2-[4-[(4R)-4-(1H-indol-3-ylmethyl)-5-methoxy-2,5-dioxopentyl]phenyl]ethenyl]phenyl]-4-oxopentanoate
CID 53348031
3-(1H-indol-3-yl)propanoyl 3-(1H-indol-3-yl)propanoate
CID 86121023
ethyl 3,3-bis(1H-indol-3-yl)butanoate
CID 101082068
methyl (2S,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2R,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate
CID 139247872
methyl (2R,3S)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate;methyl (2S,3R)-2-acetyl-3-(1H-indol-3-yl)-4-methylpentanoate
CID 139247873
ethyl 3,3-bis(1H-indol-3-yl)propanoate
CID 101485420
3-(1H-Indol-6-yl)-3-(1H-indol-3-yl)-propionic acid ethyl ester
CID 59831664
ethyl 7,7-bis(1H-indol-3-yl)heptanoate
CID 66986748
ethyl 8,8-bis(1H-indol-3-yl)octanoate
CID 66986985
ethyl 6,6-bis(1H-indol-3-yl)hexanoate
CID 66987112
2-amino-1-[2-[[1-[2-[3-[1-(2-amino-2-cyclohexylacetyl)pyrrolidin-2-yl]-3-(1H-indol-3-yl)propoxy]ethyl]indol-3-yl]methyl]pyrrolidin-1-yl]-2-cyclohexylethanone
CID 67414872
CID 69165617
CID 69165617

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal?
The IUPAC name of (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal (CID 91390835) is (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal.
What is the SMILES notation for (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal?
The canonical SMILES for (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal is C[C@H](CC1OCCO1)c1c[nH]c2ccccc12.C[C@H](CC=O)c1c[nH]c2ccccc12.C[C@H](CC=O)c1cn(Cc2ccccc2)c2ccccc12.
What is the InChIKey of (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal?
The InChIKey is NCHVKUWQMUEGRP-QJOPJPMHSA-N. The full InChI is InChI=1S/C19H19NO.C14H17NO2.C12H13NO/c1-15(11-12-21)18-14-20(13-16-7-3-2-4-8-16)19-10-6-5-9-17(18)19;1-10(8-14-16-6-7-17-14)12-9-15-13-5-3-2-4-11(12)13;1-9(6-7-14)11-8-13-12-5-3-2-4-10(11)12/h2-10,12,14-15H,11,13H2,1H3;2-5,9-10,14-15H,6-8H2,1H3;2-5,7-9,13H,6H2,1H3/t15-;10-;9-/m111/s1.
What are the key properties of (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal?
(3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal has a molecular weight of 695.90 g/mol, XLogP of 10.28, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1-benzylindol-3-yl)butanal;3-[(2R)-1-(1,3-dioxolan-2-yl)propan-2-yl]-1H-indole;(3R)-3-(1H-indol-3-yl)butanal is sourced from PubChem (CID 91390835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).