3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid

C29H32N2O7 — CID 146365726

IUPAC3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)C(OC)C1
InChIInChI=1S/C29H32N2O7/c1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26/h5-12,14,22,24,30,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyBNNCJTRRBPFHDO-UHFFFAOYSA-N
MW520.58 g/mol
LogP4.04
Rot. Bonds11

About 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid

3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid (PubChem CID 146365726) has the molecular formula C29H32N2O7 and a molecular weight of 520.58 g/mol. Its IUPAC name is 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid
PubChem CID146365726
Molecular FormulaC29H32N2O7
Molecular Weight520.58 g/mol
Exact Mass520.22
IUPAC Name3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid
SMILESCCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)C(OC)C1
InChIInChI=1S/C29H32N2O7/c1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26/h5-12,14,22,24,30,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35)
InChIKeyBNNCJTRRBPFHDO-UHFFFAOYSA-N
XLogP4.04
TPSA130.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.58
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?
The IUPAC name of 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid (CID 146365726) is 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid is CCOCC1=CC(OC)=C(c2ccc(CC(NC(=O)c3[nH]c4ccccc4c3O)C(=O)O)cc2)C(OC)C1.
What is the InChIKey of 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?
The InChIKey is BNNCJTRRBPFHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O7/c1-4-38-16-18-14-23(36-2)25(24(15-18)37-3)19-11-9-17(10-12-19)13-22(29(34)35)31-28(33)26-27(32)20-7-5-6-8-21(20)30-26/h5-12,14,22,24,30,32H,4,13,15-16H2,1-3H3,(H,31,33)(H,34,35).
What are the key properties of 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid?
3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid has a molecular weight of 520.58 g/mol, XLogP of 4.04, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(ethoxymethyl)-2,6-dimethoxycyclohexa-1,3-dien-1-yl]phenyl]-2-[(3-hydroxy-1H-indole-2-carbonyl)amino]propanoic acid is sourced from PubChem (CID 146365726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).