1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate

C22H26N4O5S — CID 21276195

IUPAC1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate
SMILESCNC(=O)Nc1ccc2[nH]cc(CCN)c2c1.O.O=S(=O)(O)c1ccc2ccccc2c1
InChIInChI=1S/C12H16N4O.C10H8O3S.H2O/c1-14-12(17)16-9-2-3-11-10(6-9)8(4-5-13)7-15-11;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,16,17);1-7H,(H,11,12,13);1H2
InChIKeyWHSGZGSRMFGRMO-UHFFFAOYSA-N
MW458.54 g/mol
LogP2.68
Rot. Bonds4

About 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate

1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate (PubChem CID 21276195) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate.

Molecular Properties

Compound Name1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate
PubChem CID21276195
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate
SMILESCNC(=O)Nc1ccc2[nH]cc(CCN)c2c1.O.O=S(=O)(O)c1ccc2ccccc2c1
InChIInChI=1S/C12H16N4O.C10H8O3S.H2O/c1-14-12(17)16-9-2-3-11-10(6-9)8(4-5-13)7-15-11;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,16,17);1-7H,(H,11,12,13);1H2
InChIKeyWHSGZGSRMFGRMO-UHFFFAOYSA-N
XLogP2.68
TPSA168.81 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-naphthalen-2-ylurea
CID 3454681
N-[3-(2-aminoethyl)-1H-indol-5-yl]naphthalene-1-sulfonamide
CID 24989478
2-[5-(benzenesulfonyl)-1H-indol-3-yl]ethanamine
CID 11358502
CID 87937963
CID 87937963
methyl N-[3-[1-(benzenesulfonamido)ethyl]-1H-indol-5-yl]carbamate;2-(5-nitro-1H-indol-3-yl)ethanamine
CID 70018055
methanesulfonic acid;naphthalene-2-sulfonic acid
CID 87841078
CID 87246277
CID 87246277
[2-(naphthalen-2-ylamino)-2-oxoethyl] 3-(1H-indol-3-yl)propanoate
CID 2095378
(2S)-2-[(2-aminoacetyl)amino]-3-(1H-indol-3-yl)-N-naphthalen-2-ylpropanamide
CID 7022352
3-[2-(phenylmethoxycarbonylamino)ethyl]-1H-indole-5-sulfonic acid
CID 163199434
4-(methylcarbamoylamino)benzenesulfonic acid
CID 58709255
Dispersing Agent NNO
CID 156594502

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate?
The IUPAC name of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate (CID 21276195) is 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate.
What is the SMILES notation for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate?
The canonical SMILES for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate is CNC(=O)Nc1ccc2[nH]cc(CCN)c2c1.O.O=S(=O)(O)c1ccc2ccccc2c1.
What is the InChIKey of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate?
The InChIKey is WHSGZGSRMFGRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.C10H8O3S.H2O/c1-14-12(17)16-9-2-3-11-10(6-9)8(4-5-13)7-15-11;11-14(12,13)10-6-5-8-3-1-2-4-9(8)7-10;/h2-3,6-7,15H,4-5,13H2,1H3,(H2,14,16,17);1-7H,(H,11,12,13);1H2.
What are the key properties of 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate?
1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate has a molecular weight of 458.54 g/mol, XLogP of 2.68, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-aminoethyl)-1H-indol-5-yl]-3-methylurea;naphthalene-2-sulfonic acid;hydrate is sourced from PubChem (CID 21276195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).