N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide

C26H29N5O3 — CID 135971810

IUPACN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)C3CCCC3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C26H29N5O3/c1-15(2)19-13-20(23(33)14-22(19)32)24-28-29-26(27-25(34)16-6-4-5-7-16)31(24)18-8-9-21-17(12-18)10-11-30(21)3/h8-16,32-33H,4-7H2,1-3H3,(H,27,29,34)
InChIKeyYRMRZKIBUOOFFT-UHFFFAOYSA-N
MW459.55 g/mol
LogP5.09
Rot. Bonds5

About N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide

N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide (PubChem CID 135971810) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide.

Molecular Properties

Compound NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide
PubChem CID135971810
Molecular FormulaC26H29N5O3
Molecular Weight459.55 g/mol
Exact Mass459.23
IUPAC NameN-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide
SMILESCC(C)c1cc(-c2nnc(NC(=O)C3CCCC3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O
InChIInChI=1S/C26H29N5O3/c1-15(2)19-13-20(23(33)14-22(19)32)24-28-29-26(27-25(34)16-6-4-5-7-16)31(24)18-8-9-21-17(12-18)10-11-30(21)3/h8-16,32-33H,4-7H2,1-3H3,(H,27,29,34)
InChIKeyYRMRZKIBUOOFFT-UHFFFAOYSA-N
XLogP5.09
TPSA105.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide?
The IUPAC name of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide (CID 135971810) is N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide.
What is the SMILES notation for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide?
The canonical SMILES for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide is CC(C)c1cc(-c2nnc(NC(=O)C3CCCC3)n2-c2ccc3c(ccn3C)c2)c(O)cc1O.
What is the InChIKey of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide?
The InChIKey is YRMRZKIBUOOFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-15(2)19-13-20(23(33)14-22(19)32)24-28-29-26(27-25(34)16-6-4-5-7-16)31(24)18-8-9-21-17(12-18)10-11-30(21)3/h8-16,32-33H,4-7H2,1-3H3,(H,27,29,34).
What are the key properties of N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide?
N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide has a molecular weight of 459.55 g/mol, XLogP of 5.09, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(1-methylindol-5-yl)-1,2,4-triazol-3-yl]cyclopentanecarboxamide is sourced from PubChem (CID 135971810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).