2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione

C116H114N18O8 — CID 158756979

About 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione

2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione (PubChem CID 158756979) has the molecular formula C116H114N18O8 and a molecular weight of 1888.31 g/mol. Its IUPAC name is 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione.

Molecular Properties

• Compound Name: 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione
• PubChem CID: 158756979
• Molecular Formula: C116H114N18O8
• Molecular Weight: 1888.31 g/mol
• Exact Mass: 1886.91
• IUPAC Name: 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione
• SMILES: C.C.NC(=O)C(N)Cc1c[nH]c2ccccc12.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1c[nH]c2ccccc12.O=c1[nH]c(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cc1c[nH]c2ccccc12
• InChI: InChI=1S/2C38H34N6O2.C27H25N3O3.C11H13N3O.2CH4/c45-37-33(22-28-23-39-31-11-5-4-10-30(28)31)40-35(36(42-37)26-8-2-1-3-9-26)27-16-14-25(15-17-27)24-43-20-18-29(19-21-43)44-34-13-7-6-12-32(34)41-38(44)46;45-37-33(22-28-23-39-31-11-5-4-10-30(28)31)40-35(26-8-2-1-3-9-26)36(42-37)27-16-14-25(15-17-27)24-43-20-18-29(19-21-43)44-34-13-7-6-12-32(34)41-38(44)46;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;;/h2*1-17,23,29,39H,18-22,24H2,(H,41,46)(H,42,45);1-13,22H,14-18H2,(H,28,33);1-4,6,9,14H,5,12H2,(H2,13,15);2*1H4
• InChIKey: IOEQPXHUBZYREU-UHFFFAOYSA-N
• XLogP: 19.34
• TPSA: 365.21 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 17
• Rotatable Bonds: 23
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1888.31
LogP ≤ 5	19.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione?

The IUPAC name of 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione (CID 158756979) is 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione.

What is the SMILES notation for 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione?

The canonical SMILES for 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione is C.C.NC(=O)C(N)Cc1c[nH]c2ccccc12.O=C(C(=O)c1ccc(CN2CCC(n3c(=O)[nH]c4ccccc43)CC2)cc1)c1ccccc1.O=c1[nH]c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)nc1Cc1c[nH]c2ccccc12.O=c1[nH]c(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)nc1Cc1c[nH]c2ccccc12.

What is the InChIKey of 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione?

The InChIKey is IOEQPXHUBZYREU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H34N6O2.C27H25N3O3.C11H13N3O.2CH4/c45-37-33(22-28-23-39-31-11-5-4-10-30(28)31)40-35(36(42-37)26-8-2-1-3-9-26)27-16-14-25(15-17-27)24-43-20-18-29(19-21-43)44-34-13-7-6-12-32(34)41-38(44)46;45-37-33(22-28-23-39-31-11-5-4-10-30(28)31)40-35(26-8-2-1-3-9-26)36(42-37)27-16-14-25(15-17-27)24-43-20-18-29(19-21-43)44-34-13-7-6-12-32(34)41-38(44)46;31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33;12-9(11(13)15)5-7-6-14-10-4-2-1-3-8(7)10;;/h2*1-17,23,29,39H,18-22,24H2,(H,41,46)(H,42,45);1-13,22H,14-18H2,(H,28,33);1-4,6,9,14H,5,12H2,(H2,13,15);2*1H4.

What are the key properties of 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione?

2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione has a molecular weight of 1888.31 g/mol, XLogP of 19.34, 23 rotatable bonds, 10 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-(1H-indol-3-yl)propanamide;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-2-phenyl-1H-pyrazin-3-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;3-[1-[[4-[5-(1H-indol-3-ylmethyl)-6-oxo-3-phenyl-1H-pyrazin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one;methane;1-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 158756979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).