16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

C37H40N8O6 — CID 139598901

IUPAC16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1ocnc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)CCc2c[nH]c4ccccc24)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C37H40N8O6/c1-24-34(42-23-51-24)37(49)45-15-12-30-35-36(45)25-6-4-7-27(18-25)50-17-5-13-38-31(46)20-43(16-14-39-32(47)21-44(30)22-41-35)33(48)11-10-26-19-40-29-9-3-2-8-28(26)29/h2-4,6-9,18-19,22-23,36,40H,5,10-17,20-21H2,1H3,(H,38,46)(H,39,47)
InChIKeyJULJTAUZXAHDCO-UHFFFAOYSA-N
MW692.78 g/mol
LogP2.93
Rot. Bonds4

About 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione

16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (PubChem CID 139598901) has the molecular formula C37H40N8O6 and a molecular weight of 692.78 g/mol. Its IUPAC name is 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.

Molecular Properties

Compound Name16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
PubChem CID139598901
Molecular FormulaC37H40N8O6
Molecular Weight692.78 g/mol
Exact Mass692.31
IUPAC Name16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
SMILESCc1ocnc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)CCc2c[nH]c4ccccc24)CC(=O)NCCCOc2cccc(c2)C31
InChIInChI=1S/C37H40N8O6/c1-24-34(42-23-51-24)37(49)45-15-12-30-35-36(45)25-6-4-7-27(18-25)50-17-5-13-38-31(46)20-43(16-14-39-32(47)21-44(30)22-41-35)33(48)11-10-26-19-40-29-9-3-2-8-28(26)29/h2-4,6-9,18-19,22-23,36,40H,5,10-17,20-21H2,1H3,(H,38,46)(H,39,47)
InChIKeyJULJTAUZXAHDCO-UHFFFAOYSA-N
XLogP2.93
TPSA167.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.78
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

16-[2-(1,3-benzodioxol-5-yl)acetyl]-3-(4-methyl-1,2,5-thiadiazole-3-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 139599135
16-[2-(2-fluorophenyl)acetyl]-3-(3-pyrazin-2-ylpropanoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138809291
3-(1-benzothiophene-3-carbonyl)-16-(3-phenylprop-2-enoyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione;formic acid
CID 171322805
3-(3-methylfuran-2-carbonyl)-16-(7-methylpyrazolo[1,5-a]pyrimidine-6-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione
CID 138807305
20-[2-(3-methyl-1,2-oxazol-5-yl)acetyl]-7-oxa-11,14,16,20-tetrazatetracyclo[12.6.1.12,6.017,21]docosa-2(22),3,5,15,17(21)-pentaen-12-one
CID 138806520
3-(1H-indol-3-yl)-1-[2-(2-methyl-4-pyridinyl)morpholin-4-yl]propan-1-one
CID 110102712
(2S,6R)-4-[2-(3,5-dimethylpyrazol-1-yl)acetyl]-12-[2-(1H-indol-3-yl)acetyl]-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155910552
(2S,6R)-4-(2,3-dihydro-1-benzofuran-5-carbonyl)-11-(5-methyl-1,3-oxazole-4-carbonyl)-15-oxa-4,8,11-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155912355
4-[6-[2-(1H-indol-3-yl)ethyl]-4-methyl-2-oxopyran-3-carbonyl]piperazin-2-one
CID 169416633
1-(2,2-dimethylmorpholin-4-yl)-3-(1H-indol-3-yl)propan-1-one
CID 35017812
3-(1H-indol-3-yl)-1-[2-(5-methyl-1H-imidazol-2-yl)morpholin-4-yl]propan-1-one
CID 155899693
3-(1H-indol-3-yl)-1-(3-nitro-7,8-dihydro-5H-1,6-naphthyridin-6-yl)propan-1-one
CID 75447451

Frequently Asked Questions

What is the IUPAC name of 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The IUPAC name of 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione (CID 139598901) is 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione.
What is the SMILES notation for 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The canonical SMILES for 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is Cc1ocnc1C(=O)N1CCc2c3ncn2CC(=O)NCCN(C(=O)CCc2c[nH]c4ccccc24)CC(=O)NCCCOc2cccc(c2)C31.
What is the InChIKey of 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
The InChIKey is JULJTAUZXAHDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N8O6/c1-24-34(42-23-51-24)37(49)45-15-12-30-35-36(45)25-6-4-7-27(18-25)50-17-5-13-38-31(46)20-43(16-14-39-32(47)21-44(30)22-41-35)33(48)11-10-26-19-40-29-9-3-2-8-28(26)29/h2-4,6-9,18-19,22-23,36,40H,5,10-17,20-21H2,1H3,(H,38,46)(H,39,47).
What are the key properties of 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione?
16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione has a molecular weight of 692.78 g/mol, XLogP of 2.93, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 16-[3-(1H-indol-3-yl)propanoyl]-3-(5-methyl-1,3-oxazole-4-carbonyl)-23-oxa-3,8,10,13,16,19-hexazatetracyclo[22.3.1.02,7.06,10]octacosa-1(28),6,8,24,26-pentaene-12,18-dione is sourced from PubChem (CID 139598901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).