1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea

C33H34N4O5S2 — CID 17139329

IUPAC1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea
SMILESCCN(C(=O)N(CC)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C33H34N4O5S2/c1-3-34(27-13-17-29(18-14-27)43(39,40)36-23-21-25-9-5-7-11-31(25)36)33(38)35(4-2)28-15-19-30(20-16-28)44(41,42)37-24-22-26-10-6-8-12-32(26)37/h5-20H,3-4,21-24H2,1-2H3
InChIKeyGRMHNHUYXCHIAL-UHFFFAOYSA-N
MW630.79 g/mol
LogP5.66
Rot. Bonds8

About 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea

1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea (PubChem CID 17139329) has the molecular formula C33H34N4O5S2 and a molecular weight of 630.79 g/mol. Its IUPAC name is 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea.

Molecular Properties

Compound Name1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea
PubChem CID17139329
Molecular FormulaC33H34N4O5S2
Molecular Weight630.79 g/mol
Exact Mass630.20
IUPAC Name1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea
SMILESCCN(C(=O)N(CC)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1
InChIInChI=1S/C33H34N4O5S2/c1-3-34(27-13-17-29(18-14-27)43(39,40)36-23-21-25-9-5-7-11-31(25)36)33(38)35(4-2)28-15-19-30(20-16-28)44(41,42)37-24-22-26-10-6-8-12-32(26)37/h5-20H,3-4,21-24H2,1-2H3
InChIKeyGRMHNHUYXCHIAL-UHFFFAOYSA-N
XLogP5.66
TPSA98.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.79
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2,3-dihydroindol-1-ylsulfonyl)benzoic acid
CID 856543
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylaniline
CID 43332089
N-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]acetamide
CID 720099
N-butyl-4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzamide
CID 109061427
4-(2,3-dihydroindol-1-ylsulfonyl)-N-methylbenzenesulfonamide
CID 134034304
N,N-dibenzyl-4-(2,3-dihydroindol-1-ylsulfonyl)benzamide
CID 4128008
1-[4-[4-(2,3-dihydroindol-1-ylsulfonyl)phenoxy]phenyl]sulfonyl-2,3-dihydroindole
CID 91670097
5-(2,3-dihydroindol-1-ylsulfonyl)-N,N-diethyl-2-methoxybenzamide
CID 33237289
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-3-phenylurea
CID 1150802
1-[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]ethanamine
CID 43106392
[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 1169483
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)benzoate
CID 7938499

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea?
The IUPAC name of 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea (CID 17139329) is 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea.
What is the SMILES notation for 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea?
The canonical SMILES for 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea is CCN(C(=O)N(CC)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1)c1ccc(S(=O)(=O)N2CCc3ccccc32)cc1.
What is the InChIKey of 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea?
The InChIKey is GRMHNHUYXCHIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O5S2/c1-3-34(27-13-17-29(18-14-27)43(39,40)36-23-21-25-9-5-7-11-31(25)36)33(38)35(4-2)28-15-19-30(20-16-28)44(41,42)37-24-22-26-10-6-8-12-32(26)37/h5-20H,3-4,21-24H2,1-2H3.
What are the key properties of 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea?
1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea has a molecular weight of 630.79 g/mol, XLogP of 5.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(2,3-dihydroindol-1-ylsulfonyl)phenyl]-1,3-diethylurea is sourced from PubChem (CID 17139329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).