(1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid

C31H38N2O4 — CID 164586413

IUPAC(1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@H]1c1ccc(C(=O)O)cc1/C=C/CCCCCCO2
InChIInChI=1S/C31H38N2O4/c1-21-17-29(36-2)27(26-12-14-32-30(21)26)20-33-15-13-24-19-28(33)25-11-10-23(31(34)35)18-22(25)9-7-5-3-4-6-8-16-37-24/h7,9-12,14,17-18,24,28,32H,3-6,8,13,15-16,19-20H2,1-2H3,(H,34,35)/b9-7+/t24-,28-/m0/s1
InChIKeyUFENMKFHHNGCCB-STJAQXIKSA-N
MW502.66 g/mol
LogP6.88
Rot. Bonds4

About (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid

(1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid (PubChem CID 164586413) has the molecular formula C31H38N2O4 and a molecular weight of 502.66 g/mol. Its IUPAC name is (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid.

Molecular Properties

Compound Name(1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid
PubChem CID164586413
Molecular FormulaC31H38N2O4
Molecular Weight502.66 g/mol
Exact Mass502.28
IUPAC Name(1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid
SMILESCOc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@H]1c1ccc(C(=O)O)cc1/C=C/CCCCCCO2
InChIInChI=1S/C31H38N2O4/c1-21-17-29(36-2)27(26-12-14-32-30(21)26)20-33-15-13-24-19-28(33)25-11-10-23(31(34)35)18-22(25)9-7-5-3-4-6-8-16-37-24/h7,9-12,14,17-18,24,28,32H,3-6,8,13,15-16,19-20H2,1-2H3,(H,34,35)/b9-7+/t24-,28-/m0/s1
InChIKeyUFENMKFHHNGCCB-STJAQXIKSA-N
XLogP6.88
TPSA74.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid with MolForge

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Related Compounds

(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid
CID 164586407
(1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid
CID 164586295
4-[(2R,4R)-4-cyclobutyloxy-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158269
4-[(2S,4S)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158652
4-[(2R,4R)-4-cyclobutyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158458
4-[(2R,4R)-4-cyclopropyl-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158625
4-[(2S,4S)-4-[(cyclobutylamino)methyl]-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid
CID 166158259
3-(azetidin-1-yl)-4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]piperidin-2-yl]benzoic acid;ethane
CID 176939697
4-[4-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-1,4-oxazecan-5-yl]benzoic acid
CID 174345665
4-[1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]azepan-2-yl]benzoic acid
CID 90466744
4-[(2S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-thiophen-3-ylpiperidin-2-yl]benzoic acid
CID 170632719
4-[(2R,4S)-1-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-4-(oxetan-3-yloxy)piperidin-2-yl]benzoic acid
CID 166158356

Frequently Asked Questions

What is the IUPAC name of (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid?
The IUPAC name of (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid (CID 164586413) is (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid.
What is the SMILES notation for (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid?
The canonical SMILES for (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid is COc1cc(C)c2[nH]ccc2c1CN1CC[C@H]2C[C@H]1c1ccc(C(=O)O)cc1/C=C/CCCCCCO2.
What is the InChIKey of (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid?
The InChIKey is UFENMKFHHNGCCB-STJAQXIKSA-N. The full InChI is InChI=1S/C31H38N2O4/c1-21-17-29(36-2)27(26-12-14-32-30(21)26)20-33-15-13-24-19-28(33)25-11-10-23(31(34)35)18-22(25)9-7-5-3-4-6-8-16-37-24/h7,9-12,14,17-18,24,28,32H,3-6,8,13,15-16,19-20H2,1-2H3,(H,34,35)/b9-7+/t24-,28-/m0/s1.
What are the key properties of (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid?
(1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid has a molecular weight of 502.66 g/mol, XLogP of 6.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8E,17S)-20-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-16-oxa-20-azatricyclo[15.3.1.02,7]henicosa-2(7),3,5,8-tetraene-5-carboxylic acid is sourced from PubChem (CID 164586413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).