5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane

C48H54N4 — CID 145317705

IUPAC5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane

SMILESCCC.CCC.CCCc1ccc2c(c1)c1cnccc1n2-c1ccc(-c2ccc(-n3c4ccc(CCC)cc4c4ncccc43)cc2C)c(C)c1

InChIInChI=1S/C42H38N4.2C3H8/c1-5-8-29-11-17-38-35(24-29)37-26-43-21-19-40(37)45(38)31-13-15-33(27(3)22-31)34-16-14-32(23-28(34)4)46-39-18-12-30(9-6-2)25-36(39)42-41(46)10-7-20-44-42;2*1-3-2/h7,10-26H,5-6,8-9H2,1-4H3;2*3H2,1-2H3

InChIKeyKCHKFAAYMBOXCB-UHFFFAOYSA-N

MW686.99 g/mol

LogP13.69

Rot. Bonds7

About 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane

5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane (PubChem CID 145317705) has the molecular formula C48H54N4 and a molecular weight of 686.99 g/mol. Its IUPAC name is 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane.

Molecular Properties

Compound Name	5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane
PubChem CID	145317705
Molecular Formula	C48H54N4
Molecular Weight	686.99 g/mol
Exact Mass	686.43
IUPAC Name	5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane
SMILES	CCC.CCC.CCCc1ccc2c(c1)c1cnccc1n2-c1ccc(-c2ccc(-n3c4ccc(CCC)cc4c4ncccc43)cc2C)c(C)c1
InChI	InChI=1S/C42H38N4.2C3H8/c1-5-8-29-11-17-38-35(24-29)37-26-43-21-19-40(37)45(38)31-13-15-33(27(3)22-31)34-16-14-32(23-28(34)4)46-39-18-12-30(9-6-2)25-36(39)42-41(46)10-7-20-44-42;21-3-2/h7,10-26H,5-6,8-9H2,1-4H3;23H2,1-2H3
InChIKey	KCHKFAAYMBOXCB-UHFFFAOYSA-N
XLogP	13.69
TPSA	35.64 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	52
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.99
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane?

The IUPAC name of 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane (CID 145317705) is 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane.

What is the SMILES notation for 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane?

The canonical SMILES for 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane is CCC.CCC.CCCc1ccc2c(c1)c1cnccc1n2-c1ccc(-c2ccc(-n3c4ccc(CCC)cc4c4ncccc43)cc2C)c(C)c1.

What is the InChIKey of 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane?

The InChIKey is KCHKFAAYMBOXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4.2C3H8/c1-5-8-29-11-17-38-35(24-29)37-26-43-21-19-40(37)45(38)31-13-15-33(27(3)22-31)34-16-14-32(23-28(34)4)46-39-18-12-30(9-6-2)25-36(39)42-41(46)10-7-20-44-42;2*1-3-2/h7,10-26H,5-6,8-9H2,1-4H3;2*3H2,1-2H3.

What are the key properties of 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane?

5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane has a molecular weight of 686.99 g/mol, XLogP of 13.69, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-methyl-4-[2-methyl-4-(8-propylpyrido[3,2-b]indol-5-yl)phenyl]phenyl]-8-propylpyrido[4,3-b]indole;propane is sourced from PubChem (CID 145317705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).