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

C32H35BrClN5 — CID 121402706

IUPAC4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(Br)cccc12
InChIInChI=1S/C32H35BrClN5/c1-4-38(5-2)19-11-12-22(3)35-31-25-16-9-17-27(33)29(25)36-32(37-31)26-21-39(20-23-13-7-6-8-14-23)30-24(26)15-10-18-28(30)34/h6-10,13-18,21-22H,4-5,11-12,19-20H2,1-3H3,(H,35,36,37)
InChIKeyXOTCRDSKVQAZBH-UHFFFAOYSA-N
MW605.02 g/mol
LogP8.64
Rot. Bonds11

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

4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (PubChem CID 121402706) has the molecular formula C32H35BrClN5 and a molecular weight of 605.02 g/mol. Its IUPAC name is 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine.

Molecular Properties

Compound Name4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
PubChem CID121402706
Molecular FormulaC32H35BrClN5
Molecular Weight605.02 g/mol
Exact Mass603.18
IUPAC Name4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine
SMILESCCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(Br)cccc12
InChIInChI=1S/C32H35BrClN5/c1-4-38(5-2)19-11-12-22(3)35-31-25-16-9-17-27(33)29(25)36-32(37-31)26-21-39(20-23-13-7-6-8-14-23)30-24(26)15-10-18-28(30)34/h6-10,13-18,21-22H,4-5,11-12,19-20H2,1-3H3,(H,35,36,37)
InChIKeyXOTCRDSKVQAZBH-UHFFFAOYSA-N
XLogP8.64
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.02
LogP ≤ 58.64
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-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The IUPAC name of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine (CID 121402706) is 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-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-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The canonical SMILES for 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is CCN(CC)CCCC(C)Nc1nc(-c2cn(Cc3ccccc3)c3c(Cl)cccc23)nc2c(Br)cccc12.
What is the InChIKey of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
The InChIKey is XOTCRDSKVQAZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35BrClN5/c1-4-38(5-2)19-11-12-22(3)35-31-25-16-9-17-27(33)29(25)36-32(37-31)26-21-39(20-23-13-7-6-8-14-23)30-24(26)15-10-18-28(30)34/h6-10,13-18,21-22H,4-5,11-12,19-20H2,1-3H3,(H,35,36,37).
What are the key properties of 4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine?
4-N-[2-(1-benzyl-7-chloroindol-3-yl)-8-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine has a molecular weight of 605.02 g/mol, XLogP of 8.64, 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-bromoquinazolin-4-yl]-1-N,1-N-diethylpentane-1,4-diamine is sourced from PubChem (CID 121402706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).