ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate

C32H35NO6 — CID 142136148

About ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate

ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate (PubChem CID 142136148) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate
• PubChem CID: 142136148
• Molecular Formula: C32H35NO6
• Molecular Weight: 529.63 g/mol
• Exact Mass: 529.25
• IUPAC Name: ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate
• SMILES: CCOC(=O)c1c(-c2cccc(OCC3CC3)c2)c2cc(OCCO)ccc2n1CC1=CCC(OC)=CC=C1
• InChI: InChI=1S/C32H35NO6/c1-3-37-32(35)31-30(24-7-5-9-26(18-24)39-21-23-10-11-23)28-19-27(38-17-16-34)14-15-29(28)33(31)20-22-6-4-8-25(36-2)13-12-22/h4-9,12,14-15,18-19,23,34H,3,10-11,13,16-17,20-21H2,1-2H3
• InChIKey: UHILKBRACBOHQD-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 79.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate?

The IUPAC name of ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate (CID 142136148) is ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate.

What is the SMILES notation for ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate?

The canonical SMILES for ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate is CCOC(=O)c1c(-c2cccc(OCC3CC3)c2)c2cc(OCCO)ccc2n1CC1=CCC(OC)=CC=C1.

What is the InChIKey of ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate?

The InChIKey is UHILKBRACBOHQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO6/c1-3-37-32(35)31-30(24-7-5-9-26(18-24)39-21-23-10-11-23)28-19-27(38-17-16-34)14-15-29(28)33(31)20-22-6-4-8-25(36-2)13-12-22/h4-9,12,14-15,18-19,23,34H,3,10-11,13,16-17,20-21H2,1-2H3.

What are the key properties of ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate?

ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 6.06, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-(cyclopropylmethoxy)phenyl]-5-(2-hydroxyethoxy)-1-[(4-methoxycyclohepta-1,4,6-trien-1-yl)methyl]indole-2-carboxylate is sourced from PubChem (CID 142136148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).