2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde

C37H30N4O2 — CID 146186277

IUPAC2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde
SMILESCC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccc(-c3ccc4[nH]c(Cc5c[nH]c6ccccc56)c(CO)c4c3)cc12
InChIInChI=1S/C37H30N4O2/c1-21(37-31(20-43)26-7-3-5-9-34(26)41-37)29-18-39-33-12-10-22(14-27(29)33)23-11-13-35-28(15-23)30(19-42)36(40-35)16-24-17-38-32-8-4-2-6-25(24)32/h2-15,17-18,20-21,38-42H,16,19H2,1H3
InChIKeyBBZBRRFMNHSHDC-UHFFFAOYSA-N
MW562.67 g/mol
LogP8.33
Rot. Bonds7

About 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde

2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde (PubChem CID 146186277) has the molecular formula C37H30N4O2 and a molecular weight of 562.67 g/mol. Its IUPAC name is 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde.

Molecular Properties

Compound Name2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde
PubChem CID146186277
Molecular FormulaC37H30N4O2
Molecular Weight562.67 g/mol
Exact Mass562.24
IUPAC Name2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde
SMILESCC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccc(-c3ccc4[nH]c(Cc5c[nH]c6ccccc56)c(CO)c4c3)cc12
InChIInChI=1S/C37H30N4O2/c1-21(37-31(20-43)26-7-3-5-9-34(26)41-37)29-18-39-33-12-10-22(14-27(29)33)23-11-13-35-28(15-23)30(19-42)36(40-35)16-24-17-38-32-8-4-2-6-25(24)32/h2-15,17-18,20-21,38-42H,16,19H2,1H3
InChIKeyBBZBRRFMNHSHDC-UHFFFAOYSA-N
XLogP8.33
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.67
LogP ≤ 58.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 102

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

methyl 2-[1-[5-[2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carboxylate
CID 149261750
2-[1-(1H-indol-3-yl)ethyl]-1H-indole-3-carboxylic acid;2-(1H-indol-3-ylmethyl)-1H-indole
CID 153352960
2-[1-(5-hydroxy-1H-indol-3-yl)ethyl]-3-propyl-1H-indol-5-ol
CID 152819543
(2S)-2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid
CID 142164854
3-[cyclopropyl(3H-inden-1-yl)methyl]-1H-indole;2-[1-(1-formylindol-3-yl)ethyl]-5-methyl-1H-indole-3-carbaldehyde;2-hydroxy-3-[2-(1H-indol-3-ylmethyl)-1H-indol-3-yl]propanoic acid;2-[1-(1H-indol-3-yl)ethyl]-5-methylindole-1,3-dicarbaldehyde;methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-1H-indole-3-carboxylate;methyl 2-[cyclopropyl(1H-indol-3-yl)methyl]-5-methyl-1H-indole-3-carboxylate
CID 163703874
3-ethyl-1H-indole;methanamine
CID 142222050
2-(3-formyl-1H-indol-2-yl)butanoic acid
CID 139949570
2-(3-formyl-1H-indol-2-yl)acetic acid
CID 14636516
2-amino-3-(1H-indol-3-yl)propanal;methanol
CID 144925794
5-ethyl-6-(1H-indol-3-ylmethyl)-3-(2-methylpropyl)-1H-pyrazin-2-one
CID 57316748
N-[2-(2-benzyl-1H-indol-3-yl)ethyl]acetamide;N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 67779850
(2R)-2-(1H-indol-3-ylmethylamino)propan-1-ol
CID 114985544

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde?
The IUPAC name of 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde (CID 146186277) is 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde.
What is the SMILES notation for 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde?
The canonical SMILES for 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde is CC(c1[nH]c2ccccc2c1C=O)c1c[nH]c2ccc(-c3ccc4[nH]c(Cc5c[nH]c6ccccc56)c(CO)c4c3)cc12.
What is the InChIKey of 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde?
The InChIKey is BBZBRRFMNHSHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N4O2/c1-21(37-31(20-43)26-7-3-5-9-34(26)41-37)29-18-39-33-12-10-22(14-27(29)33)23-11-13-35-28(15-23)30(19-42)36(40-35)16-24-17-38-32-8-4-2-6-25(24)32/h2-15,17-18,20-21,38-42H,16,19H2,1H3.
What are the key properties of 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde?
2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde has a molecular weight of 562.67 g/mol, XLogP of 8.33, 7 rotatable bonds, 5 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-1H-indole-3-carbaldehyde is sourced from PubChem (CID 146186277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).