(E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide

C23H28ClN5O3S — CID 174588770

IUPAC(E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESC=CC(NCCCC)S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(Cl)cc21
InChIInChI=1S/C23H28ClN5O3S/c1-5-7-13-25-22(6-2)33(31,32)27-21(30)11-10-19-16(3)26-28(4)23(19)29-14-12-17-8-9-18(24)15-20(17)29/h6,8-12,14-15,22,25H,2,5,7,13H2,1,3-4H3,(H,27,30)/b11-10+
InChIKeyNVTMRRUHZADAPG-ZHACJKMWSA-N
MW490.03 g/mol
LogP3.69
Rot. Bonds10

About (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide

(E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (PubChem CID 174588770) has the molecular formula C23H28ClN5O3S and a molecular weight of 490.03 g/mol. Its IUPAC name is (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
PubChem CID174588770
Molecular FormulaC23H28ClN5O3S
Molecular Weight490.03 g/mol
Exact Mass489.16
IUPAC Name(E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
SMILESC=CC(NCCCC)S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(Cl)cc21
InChIInChI=1S/C23H28ClN5O3S/c1-5-7-13-25-22(6-2)33(31,32)27-21(30)11-10-19-16(3)26-28(4)23(19)29-14-12-17-8-9-18(24)15-20(17)29/h6,8-12,14-15,22,25H,2,5,7,13H2,1,3-4H3,(H,27,30)/b11-10+
InChIKeyNVTMRRUHZADAPG-ZHACJKMWSA-N
XLogP3.69
TPSA98.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.03
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The IUPAC name of (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide (CID 174588770) is (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is C=CC(NCCCC)S(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2ccc(Cl)cc21.
What is the InChIKey of (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
The InChIKey is NVTMRRUHZADAPG-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H28ClN5O3S/c1-5-7-13-25-22(6-2)33(31,32)27-21(30)11-10-19-16(3)26-28(4)23(19)29-14-12-17-8-9-18(24)15-20(17)29/h6,8-12,14-15,22,25H,2,5,7,13H2,1,3-4H3,(H,27,30)/b11-10+.
What are the key properties of (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide?
(E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide has a molecular weight of 490.03 g/mol, XLogP of 3.69, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(butylamino)prop-2-enylsulfonyl]-3-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide is sourced from PubChem (CID 174588770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).