4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

C33H38ClN5 — CID 121402492

IUPAC4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(C)cccc12
InChIInChI=1S/C33H38ClN5/c1-5-38(6-2)20-12-14-24(4)35-32-27-18-10-13-23(3)30(27)36-33(37-32)28-22-39(21-25-15-8-7-9-16-25)31-26(28)17-11-19-29(31)34/h7-11,13,15-19,22,24H,5-6,12,14,20-21H2,1-4H3,(H,35,36,37)
InChIKeyDNRIONKZTBDRIL-UHFFFAOYSA-N
MW540.16 g/mol
LogP8.18
Rot. Bonds11

About 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine

4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 121402492) has the molecular formula C33H38ClN5 and a molecular weight of 540.16 g/mol. Its IUPAC name is 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID121402492
Molecular FormulaC33H38ClN5
Molecular Weight540.16 g/mol
Exact Mass539.28
IUPAC Name4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(C)cccc12
InChIInChI=1S/C33H38ClN5/c1-5-38(6-2)20-12-14-24(4)35-32-27-18-10-13-23(3)30(27)36-33(37-32)28-22-39(21-25-15-8-7-9-16-25)31-26(28)17-11-19-29(31)34/h7-11,13,15-19,22,24H,5-6,12,14,20-21H2,1-4H3,(H,35,36,37)
InChIKeyDNRIONKZTBDRIL-UHFFFAOYSA-N
XLogP8.18
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.16
LogP ≤ 58.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 121402492) is 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.
What is the SMILES notation for 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(C)cccc12.
What is the InChIKey of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is DNRIONKZTBDRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38ClN5/c1-5-38(6-2)20-12-14-24(4)35-32-27-18-10-13-23(3)30(27)36-33(37-32)28-22-39(21-25-15-8-7-9-16-25)31-26(28)17-11-19-29(31)34/h7-11,13,15-19,22,24H,5-6,12,14,20-21H2,1-4H3,(H,35,36,37).
What are the key properties of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 540.16 g/mol, XLogP of 8.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-methylquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 121402492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).