1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole

C41H30BrN5O2S — CID 139640863

IUPAC1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole
SMILESO=S(=O)(c1ccccc1)n1c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccc(CBr)cc2)c2ccccc21
InChIInChI=1S/C41H30BrN5O2S/c42-29-30-25-27-31(28-26-30)38-36-23-13-14-24-37(36)46(50(48,49)35-21-11-4-12-22-35)39(38)40-43-44-45-47(40)41(32-15-5-1-6-16-32,33-17-7-2-8-18-33)34-19-9-3-10-20-34/h1-28H,29H2
InChIKeyHWEWEZVZUWMKPN-UHFFFAOYSA-N
MW736.70 g/mol
LogP8.93
Rot. Bonds9

About 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole

1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole (PubChem CID 139640863) has the molecular formula C41H30BrN5O2S and a molecular weight of 736.70 g/mol. Its IUPAC name is 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole.

Molecular Properties

Compound Name1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole
PubChem CID139640863
Molecular FormulaC41H30BrN5O2S
Molecular Weight736.70 g/mol
Exact Mass735.13
IUPAC Name1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole
SMILESO=S(=O)(c1ccccc1)n1c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccc(CBr)cc2)c2ccccc21
InChIInChI=1S/C41H30BrN5O2S/c42-29-30-25-27-31(28-26-30)38-36-23-13-14-24-37(36)46(50(48,49)35-21-11-4-12-22-35)39(38)40-43-44-45-47(40)41(32-15-5-1-6-16-32,33-17-7-2-8-18-33)34-19-9-3-10-20-34/h1-28H,29H2
InChIKeyHWEWEZVZUWMKPN-UHFFFAOYSA-N
XLogP8.93
TPSA82.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.70
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-3-[4-(chloromethyl)phenyl]-2-[(1-trityltetrazol-5-yl)methyl]indole
CID 139640887
1-(benzenesulfonyl)-2,3-bis(4-chlorophenyl)indole
CID 15473667
[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 22172786
[1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]methylphosphane
CID 175023681
ethene;[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methanamine
CID 91247870
9-[4-(bromomethyl)phenyl]acridine
CID 10712694
methyl 3-methyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]but-2-enoate
CID 71199611
(2S)-3-phenyl-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methylamino]propanoic acid
CID 139650872
ethyl 5-methoxy-2,6-dimethyl-4-[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]pyridine-3-carboxylate
CID 150873033
1-(benzenesulfonyl)-2-(bromomethyl)indole-3-carbonitrile
CID 86057348
ethyl (2Z)-2-[4-(benzenesulfonyl)-3-oxofuro[3,4-b]indol-1-ylidene]propanoate
CID 101139951
4,5-dibromo-6-propoxy-2-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]pyridazin-3-one
CID 139613705

Frequently Asked Questions

What is the IUPAC name of 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole?
The IUPAC name of 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole (CID 139640863) is 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole.
What is the SMILES notation for 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole?
The canonical SMILES for 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole is O=S(=O)(c1ccccc1)n1c(-c2nnnn2C(c2ccccc2)(c2ccccc2)c2ccccc2)c(-c2ccc(CBr)cc2)c2ccccc21.
What is the InChIKey of 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole?
The InChIKey is HWEWEZVZUWMKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30BrN5O2S/c42-29-30-25-27-31(28-26-30)38-36-23-13-14-24-37(36)46(50(48,49)35-21-11-4-12-22-35)39(38)40-43-44-45-47(40)41(32-15-5-1-6-16-32,33-17-7-2-8-18-33)34-19-9-3-10-20-34/h1-28H,29H2.
What are the key properties of 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole?
1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole has a molecular weight of 736.70 g/mol, XLogP of 8.93, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzenesulfonyl)-3-[4-(bromomethyl)phenyl]-2-(1-trityltetrazol-5-yl)indole is sourced from PubChem (CID 139640863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).