N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide

C30H28N2O3 — CID 25050704

IUPACN-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide
SMILESCC(=O)NCc1c(C(C2=C(O)C(C)(c3ccccc3)C2=O)c2ccccc2)[nH]c2cc(C)ccc12
InChIInChI=1S/C30H28N2O3/c1-18-14-15-22-23(17-31-19(2)33)27(32-24(22)16-18)25(20-10-6-4-7-11-20)26-28(34)30(3,29(26)35)21-12-8-5-9-13-21/h4-16,25,32,34H,17H2,1-3H3,(H,31,33)
InChIKeyQMAUTFNEWXRLNC-UHFFFAOYSA-N
MW464.57 g/mol
LogP5.60
Rot. Bonds6

About N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide

N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide (PubChem CID 25050704) has the molecular formula C30H28N2O3 and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide
PubChem CID25050704
Molecular FormulaC30H28N2O3
Molecular Weight464.57 g/mol
Exact Mass464.21
IUPAC NameN-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide
SMILESCC(=O)NCc1c(C(C2=C(O)C(C)(c3ccccc3)C2=O)c2ccccc2)[nH]c2cc(C)ccc12
InChIInChI=1S/C30H28N2O3/c1-18-14-15-22-23(17-31-19(2)33)27(32-24(22)16-18)25(20-10-6-4-7-11-20)26-28(34)30(3,29(26)35)21-12-8-5-9-13-21/h4-16,25,32,34H,17H2,1-3H3,(H,31,33)
InChIKeyQMAUTFNEWXRLNC-UHFFFAOYSA-N
XLogP5.60
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.57
LogP ≤ 55.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide?
The IUPAC name of N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide (CID 25050704) is N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide?
The canonical SMILES for N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide is CC(=O)NCc1c(C(C2=C(O)C(C)(c3ccccc3)C2=O)c2ccccc2)[nH]c2cc(C)ccc12.
What is the InChIKey of N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide?
The InChIKey is QMAUTFNEWXRLNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O3/c1-18-14-15-22-23(17-31-19(2)33)27(32-24(22)16-18)25(20-10-6-4-7-11-20)26-28(34)30(3,29(26)35)21-12-8-5-9-13-21/h4-16,25,32,34H,17H2,1-3H3,(H,31,33).
What are the key properties of N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide?
N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide has a molecular weight of 464.57 g/mol, XLogP of 5.60, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2-hydroxy-3-methyl-4-oxo-3-phenylcyclobuten-1-yl)-phenylmethyl]-6-methyl-1H-indol-3-yl]methyl]acetamide is sourced from PubChem (CID 25050704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).