1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea

C22H24N6O2 — CID 139042864

IUPAC1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea
SMILESO=C(NCCCCNC(=O)Nc1cccc2cc[nH]c12)Nc1cccc2cc[nH]c12
InChIInChI=1S/C22H24N6O2/c29-21(27-17-7-3-5-15-9-13-23-19(15)17)25-11-1-2-12-26-22(30)28-18-8-4-6-16-10-14-24-20(16)18/h3-10,13-14,23-24H,1-2,11-12H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyVMXRNIGQMDRPGE-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.37
Rot. Bonds7

About 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea

1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea (PubChem CID 139042864) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea.

Molecular Properties

Compound Name1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea
PubChem CID139042864
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea
SMILESO=C(NCCCCNC(=O)Nc1cccc2cc[nH]c12)Nc1cccc2cc[nH]c12
InChIInChI=1S/C22H24N6O2/c29-21(27-17-7-3-5-15-9-13-23-19(15)17)25-11-1-2-12-26-22(30)28-18-8-4-6-16-10-14-24-20(16)18/h3-10,13-14,23-24H,1-2,11-12H2,(H2,25,27,29)(H2,26,28,30)
InChIKeyVMXRNIGQMDRPGE-UHFFFAOYSA-N
XLogP4.37
TPSA113.84 Ų
H-Bond Donors6
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.47
LogP ≤ 54.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromophenyl)methyl]-3-(1H-indol-7-yl)urea
CID 10172203
1-(1H-indol-4-yl)-3-pentylurea
CID 51132800
(Z)-4-(1H-indol-7-ylamino)pent-3-en-2-one
CID 11820554
12-[[5-(11-carboxyundecylcarbamoylamino)naphthalen-1-yl]carbamoylamino]dodecanoic acid
CID 132504910
N-(1H-indol-7-yl)-2,4-dimethylfuran-3-carboxamide
CID 112526566
1-[3-(dimethylamino)propyl]-3-naphthalen-1-ylurea;hydrochloride
CID 134126097
1-naphthalen-1-yl-3-(3-oxobutyl)urea
CID 108895153
N-(1H-indol-7-yl)-5-methyl-1,3-oxazole-2-carboxamide
CID 112526586
N-[3-(methanesulfonamido)propyl]-1H-indole-7-carboxamide
CID 103706674
[2-(1H-indol-7-ylcarbamoyl)phenyl] acetate
CID 69027217
1-(3-amino-3-sulfanylidenepropyl)-3-naphthalen-1-ylurea
CID 62667648
N-(3-cyclopentylpropyl)-1H-indole-7-carboxamide
CID 103706667

Frequently Asked Questions

What is the IUPAC name of 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea?
The IUPAC name of 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea (CID 139042864) is 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea.
What is the SMILES notation for 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea?
The canonical SMILES for 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea is O=C(NCCCCNC(=O)Nc1cccc2cc[nH]c12)Nc1cccc2cc[nH]c12.
What is the InChIKey of 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea?
The InChIKey is VMXRNIGQMDRPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c29-21(27-17-7-3-5-15-9-13-23-19(15)17)25-11-1-2-12-26-22(30)28-18-8-4-6-16-10-14-24-20(16)18/h3-10,13-14,23-24H,1-2,11-12H2,(H2,25,27,29)(H2,26,28,30).
What are the key properties of 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea?
1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea has a molecular weight of 404.47 g/mol, XLogP of 4.37, 7 rotatable bonds, 6 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-indol-7-yl)-3-[4-(1H-indol-7-ylcarbamoylamino)butyl]urea is sourced from PubChem (CID 139042864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).