N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane

C35H34BrN5 — CID 143047863

IUPACN-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane
SMILESCC.Cc1[nH]c2ccccc2c1-c1nc2c([nH]1)-c1cc(NCc3c[nH]c4ccc(Br)cc34)ccc1C1CCCC=C21
InChIInChI=1S/C33H28BrN5.C2H6/c1-18-30(25-8-4-5-9-29(25)37-18)33-38-31-24-7-3-2-6-22(24)23-12-11-21(15-27(23)32(31)39-33)35-16-19-17-36-28-13-10-20(34)14-26(19)28;1-2/h4-5,7-15,17,22,35-37H,2-3,6,16H2,1H3,(H,38,39);1-2H3
InChIKeySCUBTINTVBHRMV-UHFFFAOYSA-N
MW604.60 g/mol
LogP10.08
Rot. Bonds4

About N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane

N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane (PubChem CID 143047863) has the molecular formula C35H34BrN5 and a molecular weight of 604.60 g/mol. Its IUPAC name is N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane.

Molecular Properties

Compound NameN-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane
PubChem CID143047863
Molecular FormulaC35H34BrN5
Molecular Weight604.60 g/mol
Exact Mass603.20
IUPAC NameN-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane
SMILESCC.Cc1[nH]c2ccccc2c1-c1nc2c([nH]1)-c1cc(NCc3c[nH]c4ccc(Br)cc34)ccc1C1CCCC=C21
InChIInChI=1S/C33H28BrN5.C2H6/c1-18-30(25-8-4-5-9-29(25)37-18)33-38-31-24-7-3-2-6-22(24)23-12-11-21(15-27(23)32(31)39-33)35-16-19-17-36-28-13-10-20(34)14-26(19)28;1-2/h4-5,7-15,17,22,35-37H,2-3,6,16H2,1H3,(H,38,39);1-2H3
InChIKeySCUBTINTVBHRMV-UHFFFAOYSA-N
XLogP10.08
TPSA72.29 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.60
LogP ≤ 510.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane?
The IUPAC name of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane (CID 143047863) is N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane.
What is the SMILES notation for N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane?
The canonical SMILES for N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane is CC.Cc1[nH]c2ccccc2c1-c1nc2c([nH]1)-c1cc(NCc3c[nH]c4ccc(Br)cc34)ccc1C1CCCC=C21.
What is the InChIKey of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane?
The InChIKey is SCUBTINTVBHRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28BrN5.C2H6/c1-18-30(25-8-4-5-9-29(25)37-18)33-38-31-24-7-3-2-6-22(24)23-12-11-21(15-27(23)32(31)39-33)35-16-19-17-36-28-13-10-20(34)14-26(19)28;1-2/h4-5,7-15,17,22,35-37H,2-3,6,16H2,1H3,(H,38,39);1-2H3.
What are the key properties of N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane?
N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane has a molecular weight of 604.60 g/mol, XLogP of 10.08, 4 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-1H-indol-3-yl)methyl]-2-(2-methyl-1H-indol-3-yl)-7b,8,9,10-tetrahydro-3H-phenanthro[9,10-d]imidazol-5-amine;ethane is sourced from PubChem (CID 143047863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).