5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid

C21H27NO6 — CID 58555021

IUPAC5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCCC1=C(Cc2[nH]c(C(=O)O)c(C)c2CCC(=O)OC)CC(C(=O)O)=C1C
InChIInChI=1S/C21H27NO6/c1-5-6-14-11(2)16(20(24)25)9-13(14)10-17-15(7-8-18(23)28-4)12(3)19(22-17)21(26)27/h22H,5-10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyRQYAVUGPFUCHAG-UHFFFAOYSA-N
MW389.45 g/mol
LogP3.57
Rot. Bonds9

About 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid

5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid (PubChem CID 58555021) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
PubChem CID58555021
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
SMILESCCCC1=C(Cc2[nH]c(C(=O)O)c(C)c2CCC(=O)OC)CC(C(=O)O)=C1C
InChIInChI=1S/C21H27NO6/c1-5-6-14-11(2)16(20(24)25)9-13(14)10-17-15(7-8-18(23)28-4)12(3)19(22-17)21(26)27/h22H,5-10H2,1-4H3,(H,24,25)(H,26,27)
InChIKeyRQYAVUGPFUCHAG-UHFFFAOYSA-N
XLogP3.57
TPSA116.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid (CID 58555021) is 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid is CCCC1=C(Cc2[nH]c(C(=O)O)c(C)c2CCC(=O)OC)CC(C(=O)O)=C1C.
What is the InChIKey of 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is RQYAVUGPFUCHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO6/c1-5-6-14-11(2)16(20(24)25)9-13(14)10-17-15(7-8-18(23)28-4)12(3)19(22-17)21(26)27/h22H,5-10H2,1-4H3,(H,24,25)(H,26,27).
What are the key properties of 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid?
5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 389.45 g/mol, XLogP of 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-carboxy-3-methyl-2-propylcyclopenta-1,3-dien-1-yl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 58555021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).