1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

C21H32ClN5O4 — CID 70969974

IUPAC1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCN)c2c(Cl)cccc12)C(=O)NCC(O)CO
InChIInChI=1S/C21H32ClN5O4/c1-21(2,3)18(20(31)24-11-13(29)12-28)25-19(30)16-14-7-6-8-15(22)17(14)27(26-16)10-5-4-9-23/h6-8,13,18,28-29H,4-5,9-12,23H2,1-3H3,(H,24,31)(H,25,30)
InChIKeyMFWDGFIUBWSEEK-UHFFFAOYSA-N
MW453.97 g/mol
LogP1.04
Rot. Bonds10

About 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide

1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (PubChem CID 70969974) has the molecular formula C21H32ClN5O4 and a molecular weight of 453.97 g/mol. Its IUPAC name is 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
PubChem CID70969974
Molecular FormulaC21H32ClN5O4
Molecular Weight453.97 g/mol
Exact Mass453.21
IUPAC Name1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide
SMILESCC(C)(C)C(NC(=O)c1nn(CCCCN)c2c(Cl)cccc12)C(=O)NCC(O)CO
InChIInChI=1S/C21H32ClN5O4/c1-21(2,3)18(20(31)24-11-13(29)12-28)25-19(30)16-14-7-6-8-15(22)17(14)27(26-16)10-5-4-9-23/h6-8,13,18,28-29H,4-5,9-12,23H2,1-3H3,(H,24,31)(H,25,30)
InChIKeyMFWDGFIUBWSEEK-UHFFFAOYSA-N
XLogP1.04
TPSA142.50 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 51.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The IUPAC name of 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide (CID 70969974) is 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide.
What is the SMILES notation for 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The canonical SMILES for 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is CC(C)(C)C(NC(=O)c1nn(CCCCN)c2c(Cl)cccc12)C(=O)NCC(O)CO.
What is the InChIKey of 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
The InChIKey is MFWDGFIUBWSEEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN5O4/c1-21(2,3)18(20(31)24-11-13(29)12-28)25-19(30)16-14-7-6-8-15(22)17(14)27(26-16)10-5-4-9-23/h6-8,13,18,28-29H,4-5,9-12,23H2,1-3H3,(H,24,31)(H,25,30).
What are the key properties of 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide?
1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide has a molecular weight of 453.97 g/mol, XLogP of 1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-7-chloro-N-[1-(2,3-dihydroxypropylamino)-3,3-dimethyl-1-oxobutan-2-yl]indazole-3-carboxamide is sourced from PubChem (CID 70969974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).