3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate

C32H38N2O5 — CID 170059566

IUPAC3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate
SMILESCOCCCOC(=O)Cc1cc(OC)ccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(C)C)c2c1
InChIInChI=1S/C32H38N2O5/c1-22(2)34-12-11-28-29(25-8-5-7-23(15-25)20-33)16-24(17-30(28)34)21-39-31-10-9-27(37-4)18-26(31)19-32(35)38-14-6-13-36-3/h5,7-12,15-18,22H,6,13-14,19-21,33H2,1-4H3
InChIKeyPHUJCPGHLABHOS-UHFFFAOYSA-N
MW530.67 g/mol
LogP6.06
Rot. Bonds13

About 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate

3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate (PubChem CID 170059566) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate.

Molecular Properties

Compound Name3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate
PubChem CID170059566
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Name3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate
SMILESCOCCCOC(=O)Cc1cc(OC)ccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(C)C)c2c1
InChIInChI=1S/C32H38N2O5/c1-22(2)34-12-11-28-29(25-8-5-7-23(15-25)20-33)16-24(17-30(28)34)21-39-31-10-9-27(37-4)18-26(31)19-32(35)38-14-6-13-36-3/h5,7-12,15-18,22H,6,13-14,19-21,33H2,1-4H3
InChIKeyPHUJCPGHLABHOS-UHFFFAOYSA-N
XLogP6.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate with MolForge

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Related Compounds

methyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methylphenyl]acetate
CID 153350620
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindol-6-yl]methoxy]-4-methylphenyl]acetate
CID 166658021
ethyl 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-1-propan-2-ylindol-6-yl]methoxy]-4-methoxyphenyl]acetate
CID 139561444
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetate
CID 139561271
ethyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylsulfonylindol-6-yl]methoxy]phenyl]acetate
CID 139561576
methyl 2-[2-[[4-[2-(aminomethyl)-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 153350933
1-methoxypropan-2-yl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-methylindazol-6-yl]methoxy]phenyl]acetate
CID 170048177
ethyl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-5-fluorophenyl]acetate
CID 139561708
2-[2-[[4-[3-(aminomethyl)phenyl]-1-phenylindol-6-yl]methoxy]phenyl]acetic acid
CID 139560373
3-methoxypropyl 2-[2-[[7-[5-(aminomethyl)-1-benzofuran-7-yl]-1-benzofuran-5-yl]methoxy]phenyl]acetate
CID 166658063
1-methoxypropan-2-yl 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-propan-2-ylindol-6-yl]methoxy]-4-fluorophenyl]acetate
CID 166658104
1-methoxypropan-2-yl 2-[2-[[7-[3-(aminomethyl)phenyl]-2-(methoxymethyl)-1-benzofuran-5-yl]methoxy]-5-fluorophenyl]acetate
CID 146249591

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate?
The IUPAC name of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate (CID 170059566) is 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate.
What is the SMILES notation for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate?
The canonical SMILES for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate is COCCCOC(=O)Cc1cc(OC)ccc1OCc1cc(-c2cccc(CN)c2)c2ccn(C(C)C)c2c1.
What is the InChIKey of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate?
The InChIKey is PHUJCPGHLABHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-22(2)34-12-11-28-29(25-8-5-7-23(15-25)20-33)16-24(17-30(28)34)21-39-31-10-9-27(37-4)18-26(31)19-32(35)38-14-6-13-36-3/h5,7-12,15-18,22H,6,13-14,19-21,33H2,1-4H3.
What are the key properties of 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate?
3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate has a molecular weight of 530.67 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl 2-[2-[[4-[3-(aminomethyl)phenyl]-1-propan-2-ylindol-6-yl]methoxy]-5-methoxyphenyl]acetate is sourced from PubChem (CID 170059566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).