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

C38H32N4O2 — CID 146186233

IUPAC2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde
SMILESCc1ccc2[nH]c(C(C)c3c[nH]c4ccc(-c5ccc6[nH]c(Cc7c[nH]c8ccccc78)c(CO)c6c5)cc34)c(C=O)c2c1
InChIInChI=1S/C38H32N4O2/c1-21-7-10-36-27(13-21)32(20-44)38(42-36)22(2)30-18-40-34-11-8-23(14-28(30)34)24-9-12-35-29(15-24)31(19-43)37(41-35)16-25-17-39-33-6-4-3-5-26(25)33/h3-15,17-18,20,22,39-43H,16,19H2,1-2H3
InChIKeyAEQGCDXARZGZMT-UHFFFAOYSA-N
MW576.70 g/mol
LogP8.63
Rot. Bonds7

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

2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde (PubChem CID 146186233) has the molecular formula C38H32N4O2 and a molecular weight of 576.70 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]-5-methyl-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]-5-methyl-1H-indole-3-carbaldehyde
PubChem CID146186233
Molecular FormulaC38H32N4O2
Molecular Weight576.70 g/mol
Exact Mass576.25
IUPAC Name2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde
SMILESCc1ccc2[nH]c(C(C)c3c[nH]c4ccc(-c5ccc6[nH]c(Cc7c[nH]c8ccccc78)c(CO)c6c5)cc34)c(C=O)c2c1
InChIInChI=1S/C38H32N4O2/c1-21-7-10-36-27(13-21)32(20-44)38(42-36)22(2)30-18-40-34-11-8-23(14-28(30)34)24-9-12-35-29(15-24)31(19-43)37(41-35)16-25-17-39-33-6-4-3-5-26(25)33/h3-15,17-18,20,22,39-43H,16,19H2,1-2H3
InChIKeyAEQGCDXARZGZMT-UHFFFAOYSA-N
XLogP8.63
TPSA100.46 Ų
H-Bond Donors5
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.70
LogP ≤ 58.63
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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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]-5-methyl-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]-5-methyl-1H-indole-3-carbaldehyde (CID 146186233) is 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-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]-5-methyl-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]-5-methyl-1H-indole-3-carbaldehyde is Cc1ccc2[nH]c(C(C)c3c[nH]c4ccc(-c5ccc6[nH]c(Cc7c[nH]c8ccccc78)c(CO)c6c5)cc34)c(C=O)c2c1.
What is the InChIKey of 2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde?
The InChIKey is AEQGCDXARZGZMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H32N4O2/c1-21-7-10-36-27(13-21)32(20-44)38(42-36)22(2)30-18-40-34-11-8-23(14-28(30)34)24-9-12-35-29(15-24)31(19-43)37(41-35)16-25-17-39-33-6-4-3-5-26(25)33/h3-15,17-18,20,22,39-43H,16,19H2,1-2H3.
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]-5-methyl-1H-indole-3-carbaldehyde?
2-[1-[5-[3-(hydroxymethyl)-2-(1H-indol-3-ylmethyl)-1H-indol-5-yl]-1H-indol-3-yl]ethyl]-5-methyl-1H-indole-3-carbaldehyde has a molecular weight of 576.70 g/mol, XLogP of 8.63, 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]-5-methyl-1H-indole-3-carbaldehyde is sourced from PubChem (CID 146186233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).