8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

C44H33N3 — CID 145004235

About 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene

8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (PubChem CID 145004235) has the molecular formula C44H33N3 and a molecular weight of 603.77 g/mol. Its IUPAC name is 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

Molecular Properties

• Compound Name: 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• PubChem CID: 145004235
• Molecular Formula: C44H33N3
• Molecular Weight: 603.77 g/mol
• Exact Mass: 603.27
• IUPAC Name: 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
• SMILES: C/C=C\c1c(C)n(-c2cccc(N3c4ccccc4-c4c(n(-c5ccccc5)c5ccccc45)-c4ccccc43)c2)c2ccccc12
• InChI: InChI=1S/C44H33N3/c1-3-16-34-30(2)45(39-25-11-7-21-35(34)39)32-19-15-20-33(29-32)46-40-26-12-8-22-36(40)43-37-23-9-13-27-41(37)47(31-17-5-4-6-18-31)44(43)38-24-10-14-28-42(38)46/h3-29H,1-2H3/b16-3-
• InChIKey: NKSYTJRXMYYUNH-XFQLMFQHSA-N
• XLogP: 12.03
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.77
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The IUPAC name of 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene (CID 145004235) is 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene.

What is the SMILES notation for 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The canonical SMILES for 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is C/C=C\c1c(C)n(-c2cccc(N3c4ccccc4-c4c(n(-c5ccccc5)c5ccccc45)-c4ccccc43)c2)c2ccccc12.

What is the InChIKey of 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

The InChIKey is NKSYTJRXMYYUNH-XFQLMFQHSA-N. The full InChI is InChI=1S/C44H33N3/c1-3-16-34-30(2)45(39-25-11-7-21-35(34)39)32-19-15-20-33(29-32)46-40-26-12-8-22-36(40)43-37-23-9-13-27-41(37)47(31-17-5-4-6-18-31)44(43)38-24-10-14-28-42(38)46/h3-29H,1-2H3/b16-3-.

What are the key properties of 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene?

8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene has a molecular weight of 603.77 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[2-methyl-3-[(Z)-prop-1-enyl]indol-1-yl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene is sourced from PubChem (CID 145004235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).