2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole

C30H40N2O4S2 — CID 70502131

IUPAC2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole
SMILESCCCCCS(=O)(=O)C(CCC(c1cc2ccccc2[nH]1)S(=O)(=O)CCCCC)c1cc2ccccc2[nH]1
InChIInChI=1S/C30H40N2O4S2/c1-3-5-11-19-37(33,34)29(27-21-23-13-7-9-15-25(23)31-27)17-18-30(38(35,36)20-12-6-4-2)28-22-24-14-8-10-16-26(24)32-28/h7-10,13-16,21-22,29-32H,3-6,11-12,17-20H2,1-2H3
InChIKeyVKVMVJOOIPCGFP-UHFFFAOYSA-N
MW556.79 g/mol
LogP7.42
Rot. Bonds15

About 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole

2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole (PubChem CID 70502131) has the molecular formula C30H40N2O4S2 and a molecular weight of 556.79 g/mol. Its IUPAC name is 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole.

Molecular Properties

Compound Name2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole
PubChem CID70502131
Molecular FormulaC30H40N2O4S2
Molecular Weight556.79 g/mol
Exact Mass556.24
IUPAC Name2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole
SMILESCCCCCS(=O)(=O)C(CCC(c1cc2ccccc2[nH]1)S(=O)(=O)CCCCC)c1cc2ccccc2[nH]1
InChIInChI=1S/C30H40N2O4S2/c1-3-5-11-19-37(33,34)29(27-21-23-13-7-9-15-25(23)31-27)17-18-30(38(35,36)20-12-6-4-2)28-22-24-14-8-10-16-26(24)32-28/h7-10,13-16,21-22,29-32H,3-6,11-12,17-20H2,1-2H3
InChIKeyVKVMVJOOIPCGFP-UHFFFAOYSA-N
XLogP7.42
TPSA99.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.79
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(1-methylsulfonylethyl)-1H-indole
CID 173051925
2-heptyl-1H-indole
CID 3719004
2-hexyl-1H-indole
CID 14299246
tributyl(1H-indol-2-yl)stannane
CID 15767833
2-(1H-indol-2-yl)propanal
CID 88965178
2-octylsulfonylpropylbenzene
CID 154336475
3-(10-pentoxydecyl)-1H-quinolin-2-one
CID 139729721
2-(1H-indol-2-yl)propane-1,3-diamine
CID 46184304
2-(1H-indol-2-yl)-3-methylpentanoic acid
CID 146350341
N-(1H-indol-2-yl)ethanesulfonamide
CID 70353498
(3S)-3-(1H-indol-2-yl)butanoic acid
CID 96762182
ethyl (3S)-3-(1H-indol-2-yl)butanoate
CID 98010811

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole?
The IUPAC name of 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole (CID 70502131) is 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole.
What is the SMILES notation for 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole?
The canonical SMILES for 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole is CCCCCS(=O)(=O)C(CCC(c1cc2ccccc2[nH]1)S(=O)(=O)CCCCC)c1cc2ccccc2[nH]1.
What is the InChIKey of 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole?
The InChIKey is VKVMVJOOIPCGFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N2O4S2/c1-3-5-11-19-37(33,34)29(27-21-23-13-7-9-15-25(23)31-27)17-18-30(38(35,36)20-12-6-4-2)28-22-24-14-8-10-16-26(24)32-28/h7-10,13-16,21-22,29-32H,3-6,11-12,17-20H2,1-2H3.
What are the key properties of 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole?
2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole has a molecular weight of 556.79 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-indol-2-yl)-1,4-bis(pentylsulfonyl)butyl]-1H-indole is sourced from PubChem (CID 70502131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).